3-(4-methylpiperidin-1-yl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide

C19H26N4O3S3 — CID 100725108

IUPAC3-(4-methylpiperidin-1-yl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCC(C)CSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)s1
InChIInChI=1S/C19H26N4O3S3/c1-13(2)12-27-19-22-21-18(28-19)20-17(24)15-5-4-6-16(11-15)29(25,26)23-9-7-14(3)8-10-23/h4-6,11,13-14H,7-10,12H2,1-3H3,(H,20,21,24)
InChIKeyIZPNMKZXBWOVJZ-UHFFFAOYSA-N
MW454.64 g/mol
LogP3.96
Rot. Bonds7

About 3-(4-methylpiperidin-1-yl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide

3-(4-methylpiperidin-1-yl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100725108) has the molecular formula C19H26N4O3S3 and a molecular weight of 454.64 g/mol. Its IUPAC name is 3-(4-methylpiperidin-1-yl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(4-methylpiperidin-1-yl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID100725108
Molecular FormulaC19H26N4O3S3
Molecular Weight454.64 g/mol
Exact Mass454.12
IUPAC Name3-(4-methylpiperidin-1-yl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCC(C)CSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)s1
InChIInChI=1S/C19H26N4O3S3/c1-13(2)12-27-19-22-21-18(28-19)20-17(24)15-5-4-6-16(11-15)29(25,26)23-9-7-14(3)8-10-23/h4-6,11,13-14H,7-10,12H2,1-3H3,(H,20,21,24)
InChIKeyIZPNMKZXBWOVJZ-UHFFFAOYSA-N
XLogP3.96
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.64
LogP ≤ 53.96
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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Related Compounds

3-(4-methylpiperidin-1-yl)sulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100539032
3-(4-methylpiperidin-1-yl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 23821912
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2130717
1-(4-fluorophenyl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 100654438
3-(4-methylpiperazin-1-yl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 24979648
3-(azepan-1-ylsulfonyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 24506376
2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829271
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 2101190
1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethanone
CID 110829236
3-(4-methylpiperazin-1-yl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 7999194
3-(4-methylpiperidin-1-yl)sulfonyl-N-(1-phenylethyl)benzamide
CID 109063452
N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 35865489

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperidin-1-yl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 3-(4-methylpiperidin-1-yl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 100725108) is 3-(4-methylpiperidin-1-yl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 3-(4-methylpiperidin-1-yl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 3-(4-methylpiperidin-1-yl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide is CC(C)CSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)s1.
What is the InChIKey of 3-(4-methylpiperidin-1-yl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is IZPNMKZXBWOVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S3/c1-13(2)12-27-19-22-21-18(28-19)20-17(24)15-5-4-6-16(11-15)29(25,26)23-9-7-14(3)8-10-23/h4-6,11,13-14H,7-10,12H2,1-3H3,(H,20,21,24).
What are the key properties of 3-(4-methylpiperidin-1-yl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
3-(4-methylpiperidin-1-yl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 454.64 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperidin-1-yl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100725108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).