5-[(3S)-1-(cyclohexylcarbamoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

C22H29N5O2S — CID 92879607

IUPAC5-[(3S)-1-(cyclohexylcarbamoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)c2nnc([C@H]3CCCN(C(=O)NC4CCCCC4)C3)s2)cc1
InChIInChI=1S/C22H29N5O2S/c1-15-9-11-18(12-10-15)23-19(28)21-26-25-20(30-21)16-6-5-13-27(14-16)22(29)24-17-7-3-2-4-8-17/h9-12,16-17H,2-8,13-14H2,1H3,(H,23,28)(H,24,29)/t16-/m0/s1
InChIKeyRHCCSYFTOUUNMC-INIZCTEOSA-N
MW427.57 g/mol
LogP4.32
Rot. Bonds4

About 5-[(3S)-1-(cyclohexylcarbamoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

5-[(3S)-1-(cyclohexylcarbamoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 92879607) has the molecular formula C22H29N5O2S and a molecular weight of 427.57 g/mol. Its IUPAC name is 5-[(3S)-1-(cyclohexylcarbamoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(3S)-1-(cyclohexylcarbamoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID92879607
Molecular FormulaC22H29N5O2S
Molecular Weight427.57 g/mol
Exact Mass427.20
IUPAC Name5-[(3S)-1-(cyclohexylcarbamoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)c2nnc([C@H]3CCCN(C(=O)NC4CCCCC4)C3)s2)cc1
InChIInChI=1S/C22H29N5O2S/c1-15-9-11-18(12-10-15)23-19(28)21-26-25-20(30-21)16-6-5-13-27(14-16)22(29)24-17-7-3-2-4-8-17/h9-12,16-17H,2-8,13-14H2,1H3,(H,23,28)(H,24,29)/t16-/m0/s1
InChIKeyRHCCSYFTOUUNMC-INIZCTEOSA-N
XLogP4.32
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-(cyclopentylcarbamoyl)piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46375784
N-(4-methylphenyl)-5-[(3R)-1-(phenylcarbamoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 92879518
5-[(3S)-1-[(2,5-dimethylphenyl)carbamoyl]piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92879531
5-[(3S)-1-[(3,4-dimethoxyphenyl)carbamoyl]piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92879537
N-(4-methylphenyl)-5-(1-pentanoylpiperidin-3-yl)-1,3,4-thiadiazole-2-carboxamide
CID 50817074
5-N-cycloheptyl-2-N-(4-methylphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353871
ethyl 4-[[(3S)-3-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]benzoate
CID 92879557
ethyl 2-[[3-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]amino]acetate
CID 46375924
5-[(3S)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088520
5-[1-(2-fluorobenzoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50817168
5-[(3S)-1-(4-methoxybenzoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088506
5-[(3R)-1-(4-methoxybenzoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088505

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-1-(cyclohexylcarbamoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(3S)-1-(cyclohexylcarbamoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 92879607) is 5-[(3S)-1-(cyclohexylcarbamoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(3S)-1-(cyclohexylcarbamoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(3S)-1-(cyclohexylcarbamoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(NC(=O)c2nnc([C@H]3CCCN(C(=O)NC4CCCCC4)C3)s2)cc1.
What is the InChIKey of 5-[(3S)-1-(cyclohexylcarbamoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is RHCCSYFTOUUNMC-INIZCTEOSA-N. The full InChI is InChI=1S/C22H29N5O2S/c1-15-9-11-18(12-10-15)23-19(28)21-26-25-20(30-21)16-6-5-13-27(14-16)22(29)24-17-7-3-2-4-8-17/h9-12,16-17H,2-8,13-14H2,1H3,(H,23,28)(H,24,29)/t16-/m0/s1.
What are the key properties of 5-[(3S)-1-(cyclohexylcarbamoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[(3S)-1-(cyclohexylcarbamoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 427.57 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-1-(cyclohexylcarbamoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 92879607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).