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Chemical ID: 5938484

CCC(c1ccccc1)C(=O)Nc2ccc(cc2)c3csc(n3)N4CCCC4

Chemical ID:

5938484

Name [?]:

2-phenyl-N-[4-(2-pyrrolidin-1-ylthiazol-4-yl)phenyl]-butanamide

SMILES [?]:

CCC(c1ccccc1)C(=O)Nc2ccc(cc2)c3csc(n3)N4CCCC4

InChi [?]:

InChI=1/C23H25N3OS/c1-2-20(17-8-4-3-5-9-17)22(27)24-19-12-10-18(11-13-19)21-16-28-23(25-21)26-14-6-7-15-26/h3-5,8-13,16,20H,2,6-7,14-15H2,1H3,(H,24,27)

InChi Info:

AuxInfo=1/1/N:1,2,7,6,8,26,27,5,9,15,17,14,18,25,28,20,4,16,13,3,19,10,22,12,23,24,11,21/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:28cCCCCCCCCCCONCCCCCCCCSCNNCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s3;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;d19;s20;s21;s19d22;s22;s24;s25;s26;s24s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₅N₃OS
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	1

ZAP Information [?]

Total:	12.7067
Area:	625.764
Solvation:	-2.93744
Coulombic:	-36.0464

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	391.53
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.14
LogP (Chemaxon):	6.11

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

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

Chemical Mix	Source	External ID	Descriptor	Value