N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide

C22H24N4O3S3 — CID 16549562

IUPACN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
SMILESCc1ccc(C(=O)Nc2nnc(SCc3ccccc3)s2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C22H24N4O3S3/c1-16-10-11-18(14-19(16)32(28,29)26-12-6-3-7-13-26)20(27)23-21-24-25-22(31-21)30-15-17-8-4-2-5-9-17/h2,4-5,8-11,14H,3,6-7,12-13,15H2,1H3,(H,23,24,27)
InChIKeyYFPZHCRXVDSJGX-UHFFFAOYSA-N
MW488.66 g/mol
LogP4.57
Rot. Bonds7

About N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 16549562) has the molecular formula C22H24N4O3S3 and a molecular weight of 488.66 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
PubChem CID16549562
Molecular FormulaC22H24N4O3S3
Molecular Weight488.66 g/mol
Exact Mass488.10
IUPAC NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
SMILESCc1ccc(C(=O)Nc2nnc(SCc3ccccc3)s2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C22H24N4O3S3/c1-16-10-11-18(14-19(16)32(28,29)26-12-6-3-7-13-26)20(27)23-21-24-25-22(31-21)30-15-17-8-4-2-5-9-17/h2,4-5,8-11,14H,3,6-7,12-13,15H2,1H3,(H,23,24,27)
InChIKeyYFPZHCRXVDSJGX-UHFFFAOYSA-N
XLogP4.57
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.66
LogP ≤ 54.57
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-(azepan-1-ylsulfonyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-chlorobenzamide
CID 100752530
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1081046
4-methyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 35865509
4-bromo-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2203626
N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 4611534
N-(2-benzylsulfanylethyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 18271711
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide
CID 16593022
4-chloro-3-piperidin-1-ylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 2991907
N-benzyl-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 1379220
N-benzyl-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1331917
N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 2386259
4-chloro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 26210272

Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide (CID 16549562) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide is Cc1ccc(C(=O)Nc2nnc(SCc3ccccc3)s2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is YFPZHCRXVDSJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S3/c1-16-10-11-18(14-19(16)32(28,29)26-12-6-3-7-13-26)20(27)23-21-24-25-22(31-21)30-15-17-8-4-2-5-9-17/h2,4-5,8-11,14H,3,6-7,12-13,15H2,1H3,(H,23,24,27).
What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide?
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 488.66 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 16549562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).