5-chloro-2-methoxy-N-[5-(3-oxo-3-phenylpropyl)-1,3,4-thiadiazol-2-yl]benzamide

C19H16ClN3O3S — CID 1323032

IUPAC5-chloro-2-methoxy-N-[5-(3-oxo-3-phenylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccc(Cl)cc1C(=O)Nc1nnc(CCC(=O)c2ccccc2)s1
InChIInChI=1S/C19H16ClN3O3S/c1-26-16-9-7-13(20)11-14(16)18(25)21-19-23-22-17(27-19)10-8-15(24)12-5-3-2-4-6-12/h2-7,9,11H,8,10H2,1H3,(H,21,23,25)
InChIKeyHNVZGYDIANXWLO-UHFFFAOYSA-N
MW401.88 g/mol
LogP4.27
Rot. Bonds7

About 5-chloro-2-methoxy-N-[5-(3-oxo-3-phenylpropyl)-1,3,4-thiadiazol-2-yl]benzamide

5-chloro-2-methoxy-N-[5-(3-oxo-3-phenylpropyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 1323032) has the molecular formula C19H16ClN3O3S and a molecular weight of 401.88 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-[5-(3-oxo-3-phenylpropyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name5-chloro-2-methoxy-N-[5-(3-oxo-3-phenylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID1323032
Molecular FormulaC19H16ClN3O3S
Molecular Weight401.88 g/mol
Exact Mass401.06
IUPAC Name5-chloro-2-methoxy-N-[5-(3-oxo-3-phenylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccc(Cl)cc1C(=O)Nc1nnc(CCC(=O)c2ccccc2)s1
InChIInChI=1S/C19H16ClN3O3S/c1-26-16-9-7-13(20)11-14(16)18(25)21-19-23-22-17(27-19)10-8-15(24)12-5-3-2-4-6-12/h2-7,9,11H,8,10H2,1H3,(H,21,23,25)
InChIKeyHNVZGYDIANXWLO-UHFFFAOYSA-N
XLogP4.27
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.88
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N-[5-(3-oxo-3-phenylpropyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 5-chloro-2-methoxy-N-[5-(3-oxo-3-phenylpropyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 1323032) is 5-chloro-2-methoxy-N-[5-(3-oxo-3-phenylpropyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 5-chloro-2-methoxy-N-[5-(3-oxo-3-phenylpropyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 5-chloro-2-methoxy-N-[5-(3-oxo-3-phenylpropyl)-1,3,4-thiadiazol-2-yl]benzamide is COc1ccc(Cl)cc1C(=O)Nc1nnc(CCC(=O)c2ccccc2)s1.
What is the InChIKey of 5-chloro-2-methoxy-N-[5-(3-oxo-3-phenylpropyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is HNVZGYDIANXWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O3S/c1-26-16-9-7-13(20)11-14(16)18(25)21-19-23-22-17(27-19)10-8-15(24)12-5-3-2-4-6-12/h2-7,9,11H,8,10H2,1H3,(H,21,23,25).
What are the key properties of 5-chloro-2-methoxy-N-[5-(3-oxo-3-phenylpropyl)-1,3,4-thiadiazol-2-yl]benzamide?
5-chloro-2-methoxy-N-[5-(3-oxo-3-phenylpropyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 401.88 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-N-[5-(3-oxo-3-phenylpropyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 1323032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).