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Chemical ID: 5921449

CCNC(=O)N(CC1CC1)CC(=O)N(Cc2ccc3c(c2)OCO3)Cc4c(ccs4)C

Chemical ID:

5921449

Name [?]:

N-(benzo[1,3]dioxol-5-ylmethyl)-2-(cyclopropylmethyl-(ethylcarbamoyl)amino)-N-[(3-methyl-2-thienyl)methyl]acetamide

SMILES [?]:

CCNC(=O)N(CC1CC1)CC(=O)N(Cc2ccc3c(c2)OCO3)Cc4c(ccs4)C

InChi [?]:

InChI=1/C23H29N3O4S/c1-3-24-23(28)26(11-17-4-5-17)14-22(27)25(13-21-16(2)8-9-31-21)12-18-6-7-19-20(10-18)30-15-29-19/h6-10,17H,3-5,11-15H2,1-2H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,31,2,9,10,17,18,28,29,21,7,15,25,11,23,27,8,16,19,20,26,12,4,3,14,6,13,5,24,22,30/E:(4,5)/rA:31nCCNCONCCCCCCONCCCCCCCOCOCCCCCSC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s8s9;s6;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19s23;s14;s25;d26;s27;d28;s26s29;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₉N₃O₄S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	11.7706
Area:	674.48
Solvation:	-5.09142
Coulombic:	-64.0721

Bond Count [?]

All:	34
Single:	27
Double:	7
Rotors:	12
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	443.56
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	2.35
LogP (Chemaxon):	2.78

Name Annotations

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

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