1-[(2-chlorophenyl)methylsulfonyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide

C21H21ClN4O3S2 — CID 100506796

IUPAC1-[(2-chlorophenyl)methylsulfonyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
SMILESO=C(Nc1nnc(-c2ccccc2)s1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1
InChIInChI=1S/C21H21ClN4O3S2/c22-18-9-5-4-8-17(18)14-31(28,29)26-12-10-15(11-13-26)19(27)23-21-25-24-20(30-21)16-6-2-1-3-7-16/h1-9,15H,10-14H2,(H,23,25,27)
InChIKeyUWGCZZFOSRBPHM-UHFFFAOYSA-N
MW477.01 g/mol
LogP4.04
Rot. Bonds6

About 1-[(2-chlorophenyl)methylsulfonyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide

1-[(2-chlorophenyl)methylsulfonyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (PubChem CID 100506796) has the molecular formula C21H21ClN4O3S2 and a molecular weight of 477.01 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methylsulfonyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methylsulfonyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
PubChem CID100506796
Molecular FormulaC21H21ClN4O3S2
Molecular Weight477.01 g/mol
Exact Mass476.07
IUPAC Name1-[(2-chlorophenyl)methylsulfonyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
SMILESO=C(Nc1nnc(-c2ccccc2)s1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1
InChIInChI=1S/C21H21ClN4O3S2/c22-18-9-5-4-8-17(18)14-31(28,29)26-12-10-15(11-13-26)19(27)23-21-25-24-20(30-21)16-6-2-1-3-7-16/h1-9,15H,10-14H2,(H,23,25,27)
InChIKeyUWGCZZFOSRBPHM-UHFFFAOYSA-N
XLogP4.04
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.01
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-(3-phenylpropylsulfonyl)piperidine-4-carboxamide
CID 100753567
1-(3-chloro-4-fluorophenyl)sulfonyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 27991642
N-(4-carbamoylphenyl)-1-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 46265573
1-(4-methylsulfanylphenyl)sulfonyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 100710873
1-[(2-chlorophenyl)methylsulfonyl]-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 28637020
N-(2-bicyclo[2.2.1]heptanyl)-1-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 53283589
[1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-yl]-phenylmethanone
CID 110394038
1-[(2-chlorophenyl)methylsulfonyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 92802369
N-(3-carbamoyl-2-methylphenyl)-1-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 53284031
1-[(2-chlorophenyl)methylsulfonyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 92642504
1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-amine
CID 119959043
(3S)-1-methylsulfonyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 124505189

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methylsulfonyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methylsulfonyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (CID 100506796) is 1-[(2-chlorophenyl)methylsulfonyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methylsulfonyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methylsulfonyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is O=C(Nc1nnc(-c2ccccc2)s1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1.
What is the InChIKey of 1-[(2-chlorophenyl)methylsulfonyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is UWGCZZFOSRBPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S2/c22-18-9-5-4-8-17(18)14-31(28,29)26-12-10-15(11-13-26)19(27)23-21-25-24-20(30-21)16-6-2-1-3-7-16/h1-9,15H,10-14H2,(H,23,25,27).
What are the key properties of 1-[(2-chlorophenyl)methylsulfonyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
1-[(2-chlorophenyl)methylsulfonyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 477.01 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methylsulfonyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 100506796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).