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Chemical ID: 5938538

c1ccc2c(c1)cccc2C(=O)Nc3cccc(c3)c4csc(n4)N5CCCC5

Chemical ID:

5938538

Name [?]:

N-[3-(2-pyrrolidin-1-ylthiazol-4-yl)phenyl]naphthalene-1-carboxamide

SMILES [?]:

c1ccc2c(c1)cccc2C(=O)Nc3cccc(c3)c4csc(n4)N5CCCC5

InChi [?]:

InChI=1/C24H21N3OS/c28-23(21-12-6-8-17-7-1-2-11-20(17)21)25-19-10-5-9-18(15-19)22-16-29-24(26-22)27-13-3-4-14-27/h1-2,5-12,15-16H,3-4,13-14H2,(H,25,28)

InChi Info:

AuxInfo=1/1/N:1,2,27,28,16,8,6,7,17,15,3,9,26,29,19,21,5,18,14,4,10,20,11,23,13,24,25,12,22/E:(3,4)(13,14)/rA:29nCCCCCCCCCCCONCCCCCCCCSCNNCCCC/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;d20;s21;s22;s20d23;s23;s25;s26;s27;s25s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₁N₃OS
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	12.4566
Area:	616.181
Solvation:	-2.94793
Coulombic:	-37.0849

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	399.509
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.81
LogP (Chemaxon):	6.04

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