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Chemical ID: 5984069

CCC(c1ccccc1)C(=O)N2CCCC2C(=O)Nc3nnc(s3)c4cccc(c4)OC

Chemical ID:

5984069

Name [?]:

N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(2-phenylbutanoyl)pyrrolidine-2-carboxamide

SMILES [?]:

CCC(c1ccccc1)C(=O)N2CCCC2C(=O)Nc3nnc(s3)c4cccc(c4)OC

InChi [?]:

InChI=1/C24H26N4O3S/c1-3-19(16-9-5-4-6-10-16)23(30)28-14-8-13-20(28)21(29)25-24-27-26-22(32-24)17-11-7-12-18(15-17)31-2/h4-7,9-12,15,19-20H,3,8,13-14H2,1-2H3,(H,25,27,29)

InChi Info:

AuxInfo=1/1/N:1,32,2,7,6,8,27,14,5,9,26,28,15,13,30,4,25,29,3,16,17,23,10,20,19,22,21,12,18,11,31,24/E:(5,6)(9,10)/rA:32cCCCCCCCCCCONCCCCCONCNNCSCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s3;d10;s10;s12;s13;s14;s12s15;s16;d17;s17;s19;d20;s21;d22;s20s23;s23;s25;d26;s27;d28;d25s29;s29;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₆N₄O₃S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	2

ZAP Information [?]

Total:	10.6562
Area:	680.395
Solvation:	-6.35365
Coulombic:	-49.5117

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	450.554
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.61
LogP (Chemaxon):	3.83

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