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Chemical ID: 5920825

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

Chemical ID:

5920825

Name [?]:

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

SMILES [?]:

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

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,30,26,4,2,29,12,13,23,24,16,10,20,6,18,22,3,11,14,15,21,27,7,9,5,28,8,19,17,25/rA:30cCCCCNCCONCCCCCCCOCOCCCCCSCCOCC/rB:s1;s2;s3;s3;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:	1

ZAP Information [?]

Total:	11.0548
Area:	634.29
Solvation:	-4.8025
Coulombic:	-49.8906

Bond Count [?]

All:	32
Single:	25
Double:	7
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	430.561
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	3.04
LogP (Chemaxon):	3.6

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

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Chemical Mix	Source	External ID	Descriptor	Value