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Chemical ID: 3946399
Chemical ID:
3946399
Name [?]:
N-[(2-chlorophenyl)methyl]-N-(1,1-dimethylpropylcarbamoylmethyl)thiadiazole-4-carboxamide
SMILES [?]:
CCC(C)(C)NC(=O)CN(Cc1ccccc1Cl)C(=O)c2csnn2
InChi [?]:
InChI=1/C17H21ClN4O2S/c1-4-17(2,3)19-15(23)10-22(16(24)14-11-25-21-20-14)9-12-7-5-6-8-13(12)18/h5-8,11H,4,9-10H2,1-3H3,(H,19,23)
InChi Info:
AuxInfo=1/1/N:1,4,5,2,14,15,13,16,11,9,22,12,17,21,7,19,3,18,6,25,24,10,8,20,23/E:(2,3)/rA:25nCCCCCNCOCNCCCCCCCClCOCCSNN/rB:s1;s2;s3;s3;s3;s6;d7;s7;s9;s10;s11;s12;d13;s14;d15;d12s16;s17;s10;d19;s19;d21;s22;s23;s21d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H21ClN4O2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6449 |
Area: | 554.085 |
Solvation: | -3.20726 |
Coulombic: | -41.7825 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 380.893 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.52 |
LogP (Chemaxon): | 2.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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