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Chemical ID: 6019633

c1cc(sc1)CN(Cc2ccc3c(c2)OCO3)C(=O)CNCC4CCCO4

Chemical ID:

6019633

Name [?]:

N-(benzo[1,3]dioxol-5-ylmethyl)-2-(tetrahydrofuran-2-ylmethylamino)-N-(2-thienylmethyl)acetamide

SMILES [?]:

c1cc(sc1)CN(Cc2ccc3c(c2)OCO3)C(=O)CNCC4CCCO4

InChi [?]:

InChI=1/C20H24N2O4S/c23-20(11-21-10-16-3-1-7-24-16)22(13-17-4-2-8-27-17)12-15-5-6-18-19(9-15)26-14-25-18/h2,4-6,8-9,16,21H,1,3,7,10-14H2

InChi Info:

AuxInfo=1/0/N:25,1,24,2,10,11,26,5,14,22,20,8,6,16,9,23,3,12,13,18,21,7,19,27,17,15,4/rA:27cCCCSCCNCCCCCCCOCOCOCNCCCCCO/rB:s1;d2;s3;d1s4;s3;s6;s7;s8;s9;d10;s11;d12;d9s13;s13;s15;s12s16;s7;d18;s18;s20;s21;s22;s23;s24;s25;s23s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₄N₂O₄S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	1

ZAP Information [?]

Total:	8.51092
Area:	617.263
Solvation:	-6.92066
Coulombic:	-48.6752

Bond Count [?]

All:	30
Single:	24
Double:	6
Rotors:	9
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	388.482
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	1.73
LogP (Chemaxon):	1.85

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