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Chemical ID: 5926536

c1ccc(cc1)CN(CCC(=O)Nc2nnc(s2)c3cccc(c3)Br)C(=O)C4CC4

Chemical ID:

5926536

Name [?]:

N-benzyl-N-[2-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]ethyl]cyclopropanecarboxamide

SMILES [?]:

c1ccc(cc1)CN(CCC(=O)Nc2nnc(s2)c3cccc(c3)Br)C(=O)C4CC4

InChi [?]:

InChI=1/C22H21BrN4O2S/c23-18-8-4-7-17(13-18)20-25-26-22(30-20)24-19(28)11-12-27(21(29)16-9-10-16)14-15-5-2-1-3-6-15/h1-8,13,16H,9-12,14H2,(H,24,26,28)

InChi Info:

AuxInfo=1/1/N:1,2,6,21,3,5,20,22,29,30,10,9,24,7,4,28,19,23,11,17,26,14,25,13,16,15,8,12,27,18/E:(2,3)(5,6)(9,10)/rA:30nCCCCCCCNCCCONCNNCSCCCCCCBrCOCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s11;s13;d14;s15;d16;s14s17;s17;s19;d20;s21;d22;d19s23;s23;s8;d26;s26;s28;s28s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₁BrN₄O₂S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	12.537
Area:	676.347
Solvation:	-4.3717
Coulombic:	-42.1726

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	485.398
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	4.65
LogP (Chemaxon):	4.19

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