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Chemical ID: 5921075

CCCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3c(ccs3)C)C(=O)CC

Chemical ID:

5921075

Name [?]:

N-[[benzo[1,3]dioxol-5-ylmethyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-butyl-propanamide

SMILES [?]:

CCCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3c(ccs3)C)C(=O)CC

InChi [?]:

InChI=1/C23H30N2O4S/c1-4-6-10-24(22(26)5-2)15-23(27)25(14-21-17(3)9-11-30-21)13-18-7-8-19-20(12-18)29-16-28-19/h7-9,11-12H,4-6,10,13-16H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,30,26,2,29,3,12,13,23,4,24,16,10,20,6,18,22,11,14,15,21,27,7,5,9,28,8,19,17,25/rA:30nCCCCNCCONCCCCCCCOCOCCCCCSCCOCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14s18;s9;s20;d21;s22;d23;s21s24;s22;s5;d27;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₃₀N₂O₄S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	11.6011
Area:	663.447
Solvation:	-4.98507
Coulombic:	-49.9988

Bond Count [?]

All:	32
Single:	25
Double:	7
Rotors:	12
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	430.561
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	3.15
LogP (Chemaxon):	3.59

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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