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Chemical ID: 6008849
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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