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Chemical ID: 6023033

CCCCC(=O)N(CCOC)CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3

Chemical ID:

6023033

Name [?]:

N-[(benzo[1,3]dioxol-5-ylmethyl-(2-thienylmethyl)carbamoyl)methyl]-N-(2-methoxyethyl)pentanamide

SMILES [?]:

CCCCC(=O)N(CCOC)CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3

InChi [?]:

InChI=1/C23H30N2O5S/c1-3-4-7-22(26)24(10-11-28-2)16-23(27)25(15-19-6-5-12-31-19)14-18-8-9-20-21(13-18)30-17-29-20/h5-6,8-9,12-13H,3-4,7,10-11,14-17H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,11,2,3,29,28,4,18,19,8,9,30,22,16,26,12,24,17,27,20,21,5,13,7,15,6,14,10,25,23,31/rA:31nCCCCCONCCOCCCONCCCCCCCOCOCCCCCS/rB:s1;s2;s3;s4;d5;s5;s7;s8;s9;s10;s7;s12;d13;s13;s15;s16;s17;d18;s19;d20;d17s21;s21;s23;s20s24;s15;s26;d27;s28;d29;s27s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₃₀N₂O₅S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	10.6749
Area:	695.165
Solvation:	-6.70426
Coulombic:	-57.2656

Bond Count [?]

All:	33
Single:	26
Double:	7
Rotors:	14
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	446.561
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	2.61
LogP (Chemaxon):	2.54

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value