N-(2,3-dimethylcyclohexyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

C20H31N5O2S — CID 22513399

IUPACN-(2,3-dimethylcyclohexyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESCC1CCCC(NC(=O)C2CCN(c3nnc(N4CCCC4=O)s3)CC2)C1C
InChIInChI=1S/C20H31N5O2S/c1-13-5-3-6-16(14(13)2)21-18(27)15-8-11-24(12-9-15)19-22-23-20(28-19)25-10-4-7-17(25)26/h13-16H,3-12H2,1-2H3,(H,21,27)
InChIKeyLTIPWZYQUHCXAI-UHFFFAOYSA-N
MW405.57 g/mol
LogP2.82
Rot. Bonds4

About N-(2,3-dimethylcyclohexyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

N-(2,3-dimethylcyclohexyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (PubChem CID 22513399) has the molecular formula C20H31N5O2S and a molecular weight of 405.57 g/mol. Its IUPAC name is N-(2,3-dimethylcyclohexyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dimethylcyclohexyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
PubChem CID22513399
Molecular FormulaC20H31N5O2S
Molecular Weight405.57 g/mol
Exact Mass405.22
IUPAC NameN-(2,3-dimethylcyclohexyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESCC1CCCC(NC(=O)C2CCN(c3nnc(N4CCCC4=O)s3)CC2)C1C
InChIInChI=1S/C20H31N5O2S/c1-13-5-3-6-16(14(13)2)21-18(27)15-8-11-24(12-9-15)19-22-23-20(28-19)25-10-4-7-17(25)26/h13-16H,3-12H2,1-2H3,(H,21,27)
InChIKeyLTIPWZYQUHCXAI-UHFFFAOYSA-N
XLogP2.82
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylcyclohexyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-(2,3-dimethylcyclohexyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (CID 22513399) is N-(2,3-dimethylcyclohexyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-(2,3-dimethylcyclohexyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-(2,3-dimethylcyclohexyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is CC1CCCC(NC(=O)C2CCN(c3nnc(N4CCCC4=O)s3)CC2)C1C.
What is the InChIKey of N-(2,3-dimethylcyclohexyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The InChIKey is LTIPWZYQUHCXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2S/c1-13-5-3-6-16(14(13)2)21-18(27)15-8-11-24(12-9-15)19-22-23-20(28-19)25-10-4-7-17(25)26/h13-16H,3-12H2,1-2H3,(H,21,27).
What are the key properties of N-(2,3-dimethylcyclohexyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
N-(2,3-dimethylcyclohexyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 405.57 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylcyclohexyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 22513399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).