(3S)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide

C21H30N4O3S3 — CID 100658756

IUPAC(3S)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
SMILESCC(C)CSc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)s1
InChIInChI=1S/C21H30N4O3S3/c1-16(2)15-29-21-24-23-20(30-21)22-19(26)18-11-6-12-25(14-18)31(27,28)13-7-10-17-8-4-3-5-9-17/h3-5,8-9,16,18H,6-7,10-15H2,1-2H3,(H,22,23,26)/t18-/m0/s1
InChIKeyVDWGZRKSSWOQID-SFHVURJKSA-N
MW482.70 g/mol
LogP3.90
Rot. Bonds10

About (3S)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide

(3S)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide (PubChem CID 100658756) has the molecular formula C21H30N4O3S3 and a molecular weight of 482.70 g/mol. Its IUPAC name is (3S)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
PubChem CID100658756
Molecular FormulaC21H30N4O3S3
Molecular Weight482.70 g/mol
Exact Mass482.15
IUPAC Name(3S)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
SMILESCC(C)CSc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)s1
InChIInChI=1S/C21H30N4O3S3/c1-16(2)15-29-21-24-23-20(30-21)22-19(26)18-11-6-12-25(14-18)31(27,28)13-7-10-17-8-4-3-5-9-17/h3-5,8-9,16,18H,6-7,10-15H2,1-2H3,(H,22,23,26)/t18-/m0/s1
InChIKeyVDWGZRKSSWOQID-SFHVURJKSA-N
XLogP3.90
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.70
LogP ≤ 53.90
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

N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 133261979
1-[(4-chlorophenyl)methylsulfonyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 133251895
N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 133187702
N-(2-phenylpropyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 133239662
(3R)-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 94027770
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 133235764
(3S)-N-(2,3-dimethylphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 28566089
(3S)-N-[2-[[(2S)-butan-2-yl]carbamoyl]phenyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 28636107
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 55527605
(3R)-N-[(1S)-1-phenylpropyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 94019844
1-(benzenesulfonyl)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 133167934
N-(2-phenylethyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 43876653

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide (CID 100658756) is (3S)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide is CC(C)CSc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)s1.
What is the InChIKey of (3S)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The InChIKey is VDWGZRKSSWOQID-SFHVURJKSA-N. The full InChI is InChI=1S/C21H30N4O3S3/c1-16(2)15-29-21-24-23-20(30-21)22-19(26)18-11-6-12-25(14-18)31(27,28)13-7-10-17-8-4-3-5-9-17/h3-5,8-9,16,18H,6-7,10-15H2,1-2H3,(H,22,23,26)/t18-/m0/s1.
What are the key properties of (3S)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
(3S)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide has a molecular weight of 482.70 g/mol, XLogP of 3.90, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide is sourced from PubChem (CID 100658756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).