3-methoxy-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide

C15H18N4O4S2 — CID 22517505

IUPAC3-methoxy-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCOc1cccc(C(=O)Nc2nnc(S(=O)(=O)N3CCCCC3)s2)c1
InChIInChI=1S/C15H18N4O4S2/c1-23-12-7-5-6-11(10-12)13(20)16-14-17-18-15(24-14)25(21,22)19-8-3-2-4-9-19/h5-7,10H,2-4,8-9H2,1H3,(H,16,17,20)
InChIKeyHRLYRKDXSMCFHP-UHFFFAOYSA-N
MW382.47 g/mol
LogP1.97
Rot. Bonds5

About 3-methoxy-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide

3-methoxy-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 22517505) has the molecular formula C15H18N4O4S2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 3-methoxy-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-methoxy-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID22517505
Molecular FormulaC15H18N4O4S2
Molecular Weight382.47 g/mol
Exact Mass382.08
IUPAC Name3-methoxy-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCOc1cccc(C(=O)Nc2nnc(S(=O)(=O)N3CCCCC3)s2)c1
InChIInChI=1S/C15H18N4O4S2/c1-23-12-7-5-6-11(10-12)13(20)16-14-17-18-15(24-14)25(21,22)19-8-3-2-4-9-19/h5-7,10H,2-4,8-9H2,1H3,(H,16,17,20)
InChIKeyHRLYRKDXSMCFHP-UHFFFAOYSA-N
XLogP1.97
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 3-methoxy-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide (CID 22517505) is 3-methoxy-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 3-methoxy-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 3-methoxy-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide is COc1cccc(C(=O)Nc2nnc(S(=O)(=O)N3CCCCC3)s2)c1.
What is the InChIKey of 3-methoxy-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is HRLYRKDXSMCFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4S2/c1-23-12-7-5-6-11(10-12)13(20)16-14-17-18-15(24-14)25(21,22)19-8-3-2-4-9-19/h5-7,10H,2-4,8-9H2,1H3,(H,16,17,20).
What are the key properties of 3-methoxy-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide?
3-methoxy-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 382.47 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 22517505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).