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

C18H24N4O4S3 — CID 100652350

IUPAC2-methoxy-5-piperidin-1-ylsulfonyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1nnc(SC(C)C)s1
InChIInChI=1S/C18H24N4O4S3/c1-12(2)27-18-21-20-17(28-18)19-16(23)14-11-13(7-8-15(14)26-3)29(24,25)22-9-5-4-6-10-22/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,19,20,23)
InChIKeyZFIHBCAXDTWZNI-UHFFFAOYSA-N
MW456.62 g/mol
LogP3.47
Rot. Bonds7

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

2-methoxy-5-piperidin-1-ylsulfonyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 100652350) has the molecular formula C18H24N4O4S3 and a molecular weight of 456.62 g/mol. Its IUPAC name is 2-methoxy-5-piperidin-1-ylsulfonyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-methoxy-5-piperidin-1-ylsulfonyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID100652350
Molecular FormulaC18H24N4O4S3
Molecular Weight456.62 g/mol
Exact Mass456.10
IUPAC Name2-methoxy-5-piperidin-1-ylsulfonyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1nnc(SC(C)C)s1
InChIInChI=1S/C18H24N4O4S3/c1-12(2)27-18-21-20-17(28-18)19-16(23)14-11-13(7-8-15(14)26-3)29(24,25)22-9-5-4-6-10-22/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,19,20,23)
InChIKeyZFIHBCAXDTWZNI-UHFFFAOYSA-N
XLogP3.47
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(azepan-1-ylsulfonyl)-N-(3,4-dimethoxyphenyl)-2-methoxybenzamide
CID 26364821
2-methoxy-5-piperidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 28591050
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590945
2-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-piperidin-1-ylsulfonylbenzamide
CID 2174228
(2R)-2-[[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]amino]propanoic acid
CID 119244112
2-methoxy-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-5-piperidin-1-ylsulfonylbenzamide
CID 28575609
ethyl 2-[[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55343975
N-(2,6-dichlorophenyl)-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590971
5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-methylphenyl)benzamide
CID 7946811
N-(3-acetamidophenyl)-5-(azepan-1-ylsulfonyl)-2-methoxybenzamide
CID 26114551
5-(azepan-1-ylsulfonyl)-N-[2-(butan-2-ylcarbamoyl)phenyl]-2-methoxybenzamide
CID 43882697
5-(azepan-1-ylsulfonyl)-2-methoxy-N-pyridin-3-ylbenzamide
CID 26591861

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-piperidin-1-ylsulfonyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 2-methoxy-5-piperidin-1-ylsulfonyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (CID 100652350) is 2-methoxy-5-piperidin-1-ylsulfonyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 2-methoxy-5-piperidin-1-ylsulfonyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 2-methoxy-5-piperidin-1-ylsulfonyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1nnc(SC(C)C)s1.
What is the InChIKey of 2-methoxy-5-piperidin-1-ylsulfonyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is ZFIHBCAXDTWZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S3/c1-12(2)27-18-21-20-17(28-18)19-16(23)14-11-13(7-8-15(14)26-3)29(24,25)22-9-5-4-6-10-22/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,19,20,23).
What are the key properties of 2-methoxy-5-piperidin-1-ylsulfonyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
2-methoxy-5-piperidin-1-ylsulfonyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 456.62 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-piperidin-1-ylsulfonyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 100652350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).