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Chemical ID: 3961509

Chemical ID:

3961509

Name [?]:

N-cyclopentyl-N-[5-(p-tolyl)-1,3,4-thiadiazol-2-yl]-butanamide

SMILES [?]:

CCCC(=O)N(c1nnc(s1)c2ccc(cc2)C)C3CCCC3

InChi [?]:

InChI=1/C18H23N3OS/c1-3-6-16(22)21(15-7-4-5-8-15)18-20-19-17(23-18)14-11-9-13(2)10-12-14/h9-12,15H,3-8H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,18,2,21,22,3,20,23,14,16,13,17,15,12,19,4,10,7,9,8,6,5,11/E:(4,5)(7,8)(9,10)(11,12)/rA:23nCCCCONCNNCSCCCCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;s7s10;s10;s12;d13;s14;d15;d12s16;s15;s6;s19;s20;s21;s19s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₃N₃OS
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	11.7462
Area:	546.644
Solvation:	-1.91993
Coulombic:	-23.4265

Bond Count [?]

All:	25
Single:	19
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	329.461
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	5.12
LogP (Chemaxon):	4.04

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value