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Chemical ID: 5984089

COc1cccc(c1)c2nnc(s2)NC(=O)C3CCCN3C(=O)c4cccc(c4)Cl

Chemical ID:

5984089

Name [?]:

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

SMILES [?]:

COc1cccc(c1)c2nnc(s2)NC(=O)C3CCCN3C(=O)c4cccc(c4)Cl

InChi [?]:

InChI=1/C21H19ClN4O3S/c1-29-16-8-3-5-13(12-16)19-24-25-21(30-19)23-18(27)17-9-4-10-26(17)20(28)14-6-2-7-15(22)11-14/h2-3,5-8,11-12,17H,4,9-10H2,1H3,(H,23,25,27)

InChi Info:

AuxInfo=1/1/N:1,26,5,19,6,25,27,4,18,20,29,8,7,24,28,3,17,15,9,22,12,30,14,10,11,21,16,23,2,13/rA:30cCOCCCCCCCNNCSNCOCCCCNCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s10;d11;s9s12;s12;s14;d15;s15;s17;s18;s19;s17s20;s21;d22;s22;s24;d25;s26;d27;d24s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₉ClN₄O₃S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	10.627
Area:	662.501
Solvation:	-5.93557
Coulombic:	-50.0996

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	442.919
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.64
LogP (Chemaxon):	3.27

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