Chemical ID: 6008849

Cc1c(sc(n1)NC(=O)CN(CC2CC2)C(=O)c3ccc(cc3)Br)C
Chemical ID:
6008849
Name [?]:
4-bromo-N-(cyclopropylmethyl)-N-[(4,5-dimethylthiazol-2-yl)carbamoylmethyl]benzamide
SMILES [?]:
Cc1c(sc(n1)NC(=O)CN(CC2CC2)C(=O)c3ccc(cc3)Br)C
InChi [?]:
InChI=1/C18H20BrN3O2S/c1-11-12(2)25-18(20-11)21-16(23)10-22(9-13-3-4-13)17(24)14-5-7-15(19)8-6-14/h5-8,13H,3-4,9-10H2,1-2H3,(H,20,21,23)
InChi Info:
AuxInfo=1/1/N:1,25,14,15,19,23,20,22,12,10,2,3,13,18,21,8,16,5,24,6,7,11,9,17,4/E:(3,4)(5,6)(7,8)/rA:25nCCCSCNNCOCNCCCCCOCCCCCCBrC/rB:s1;d2;s3;s4;s2d5;s5;s7;d8;s8;s10;s11;s12;s13;s13s14;s11;d16;s16;s18;d19;s20;d21;d18s22;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H20BrN3O2S
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:10.7821
Area:594.063
Solvation:-4.06953
Coulombic:-42.3753
Bond Count [?]
All:27
Single:20
Double:7
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:422.34
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:2.82
LogP (Chemaxon):3.2

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Descriptor Annotations

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