2-chloro-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide

C19H18ClN3O2S — CID 67231804

IUPAC2-chloro-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
SMILESCOc1c(C)cc(-c2nnc(NC(=O)c3cccc(C)c3Cl)s2)cc1C
InChIInChI=1S/C19H18ClN3O2S/c1-10-6-5-7-14(15(10)20)17(24)21-19-23-22-18(26-19)13-8-11(2)16(25-4)12(3)9-13/h5-9H,1-4H3,(H,21,23,24)
InChIKeyVOUDZAPZTAFWAP-UHFFFAOYSA-N
MW387.89 g/mol
LogP5.04
Rot. Bonds4

About 2-chloro-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide

2-chloro-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide (PubChem CID 67231804) has the molecular formula C19H18ClN3O2S and a molecular weight of 387.89 g/mol. Its IUPAC name is 2-chloro-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
PubChem CID67231804
Molecular FormulaC19H18ClN3O2S
Molecular Weight387.89 g/mol
Exact Mass387.08
IUPAC Name2-chloro-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
SMILESCOc1c(C)cc(-c2nnc(NC(=O)c3cccc(C)c3Cl)s2)cc1C
InChIInChI=1S/C19H18ClN3O2S/c1-10-6-5-7-14(15(10)20)17(24)21-19-23-22-18(26-19)13-8-11(2)16(25-4)12(3)9-13/h5-9H,1-4H3,(H,21,23,24)
InChIKeyVOUDZAPZTAFWAP-UHFFFAOYSA-N
XLogP5.04
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.89
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
The IUPAC name of 2-chloro-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide (CID 67231804) is 2-chloro-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide.
What is the SMILES notation for 2-chloro-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
The canonical SMILES for 2-chloro-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide is COc1c(C)cc(-c2nnc(NC(=O)c3cccc(C)c3Cl)s2)cc1C.
What is the InChIKey of 2-chloro-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
The InChIKey is VOUDZAPZTAFWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S/c1-10-6-5-7-14(15(10)20)17(24)21-19-23-22-18(26-19)13-8-11(2)16(25-4)12(3)9-13/h5-9H,1-4H3,(H,21,23,24).
What are the key properties of 2-chloro-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
2-chloro-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide has a molecular weight of 387.89 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide is sourced from PubChem (CID 67231804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).