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Chemical ID: 3946261
Chemical ID:
3946261
Name [?]:
N-(4-bromophenyl)-N-(cyclopentylcarbamoylmethyl)thiadiazole-4-carboxamide
SMILES [?]:
c1cc(ccc1N(CC(=O)NC2CCCC2)C(=O)c3csnn3)Br
InChi [?]:
InChI=1/C16H17BrN4O2S/c17-11-5-7-13(8-6-11)21(16(23)14-10-24-20-19-14)9-15(22)18-12-3-1-2-4-12/h5-8,10,12H,1-4,9H2,(H,18,22)
InChi Info:
AuxInfo=1/1/N:14,15,13,16,2,4,1,5,8,20,3,12,6,19,9,17,24,11,23,22,7,10,18,21/E:(1,2)(3,4)(5,6)(7,8)/rA:24nCCCCCCNCCONCCCCCCOCCSNNBr/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s9;s11;s12;s13;s14;s12s15;s7;d17;s17;d19;s20;s21;s19d22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H17BrN4O2S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4317 |
Area: | 538.618 |
Solvation: | -3.03378 |
Coulombic: | -40.691 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 409.302 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.15 |
LogP (Chemaxon): | 2.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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