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

C17H22N4OS — CID 120631372

IUPAC(2S,4S)-2-methyl-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESCc1ccc(Cc2nnc(NC(=O)[C@H]3CCN[C@@H](C)C3)s2)cc1
InChIInChI=1S/C17H22N4OS/c1-11-3-5-13(6-4-11)10-15-20-21-17(23-15)19-16(22)14-7-8-18-12(2)9-14/h3-6,12,14,18H,7-10H2,1-2H3,(H,19,21,22)/t12-,14-/m0/s1
InChIKeyPEYCWJQVAOPBNJ-JSGCOSHPSA-N
MW330.46 g/mol
LogP2.76
Rot. Bonds4

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

(2S,4S)-2-methyl-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (PubChem CID 120631372) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is (2S,4S)-2-methyl-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name(2S,4S)-2-methyl-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
PubChem CID120631372
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name(2S,4S)-2-methyl-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESCc1ccc(Cc2nnc(NC(=O)[C@H]3CCN[C@@H](C)C3)s2)cc1
InChIInChI=1S/C17H22N4OS/c1-11-3-5-13(6-4-11)10-15-20-21-17(23-15)19-16(22)14-7-8-18-12(2)9-14/h3-6,12,14,18H,7-10H2,1-2H3,(H,19,21,22)/t12-,14-/m0/s1
InChIKeyPEYCWJQVAOPBNJ-JSGCOSHPSA-N
XLogP2.76
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4S)-N-[5-[(3-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120631353
2-methyl-N-(5-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 106738614
(2S,4S)-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-methylpiperidine-4-carboxamide
CID 120625071
1-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid
CID 122079781
N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-thiomorpholin-3-ylacetamide
CID 119938862
2-chloro-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 170911206
1-amino-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide;hydrochloride
CID 119777341
(2S,4S)-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]-2-methylpiperidine-4-carboxamide
CID 120624142
N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-piperidin-3-ylbutanamide
CID 119777366
1-[2-(dimethylamino)ethyl]-3-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 75500132
N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-piperidin-3-ylbutanamide;hydrochloride
CID 119777365
(2S,4S)-N-(2,5-dimethylphenyl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120615925

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-methyl-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The IUPAC name of (2S,4S)-2-methyl-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (CID 120631372) is (2S,4S)-2-methyl-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for (2S,4S)-2-methyl-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The canonical SMILES for (2S,4S)-2-methyl-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is Cc1ccc(Cc2nnc(NC(=O)[C@H]3CCN[C@@H](C)C3)s2)cc1.
What is the InChIKey of (2S,4S)-2-methyl-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The InChIKey is PEYCWJQVAOPBNJ-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-11-3-5-13(6-4-11)10-15-20-21-17(23-15)19-16(22)14-7-8-18-12(2)9-14/h3-6,12,14,18H,7-10H2,1-2H3,(H,19,21,22)/t12-,14-/m0/s1.
What are the key properties of (2S,4S)-2-methyl-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
(2S,4S)-2-methyl-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 330.46 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-methyl-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 120631372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).