3-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide

C21H31N5OS — CID 92637056

IUPAC3-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2nccs2)c(CC2CCN(CC3CCCCC3)CC2)n1
InChIInChI=1S/C21H31N5OS/c1-25-15-18(20(27)23-21-22-9-12-28-21)19(24-25)13-16-7-10-26(11-8-16)14-17-5-3-2-4-6-17/h9,12,15-17H,2-8,10-11,13-14H2,1H3,(H,22,23,27)
InChIKeyVQSYCPDDLKQSBF-UHFFFAOYSA-N
MW401.58 g/mol
LogP3.96
Rot. Bonds6

About 3-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide

3-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide (PubChem CID 92637056) has the molecular formula C21H31N5OS and a molecular weight of 401.58 g/mol. Its IUPAC name is 3-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
PubChem CID92637056
Molecular FormulaC21H31N5OS
Molecular Weight401.58 g/mol
Exact Mass401.22
IUPAC Name3-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2nccs2)c(CC2CCN(CC3CCCCC3)CC2)n1
InChIInChI=1S/C21H31N5OS/c1-25-15-18(20(27)23-21-22-9-12-28-21)19(24-25)13-16-7-10-26(11-8-16)14-17-5-3-2-4-6-17/h9,12,15-17H,2-8,10-11,13-14H2,1H3,(H,22,23,27)
InChIKeyVQSYCPDDLKQSBF-UHFFFAOYSA-N
XLogP3.96
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The IUPAC name of 3-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide (CID 92637056) is 3-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 3-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The canonical SMILES for 3-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide is Cn1cc(C(=O)Nc2nccs2)c(CC2CCN(CC3CCCCC3)CC2)n1.
What is the InChIKey of 3-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The InChIKey is VQSYCPDDLKQSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5OS/c1-25-15-18(20(27)23-21-22-9-12-28-21)19(24-25)13-16-7-10-26(11-8-16)14-17-5-3-2-4-6-17/h9,12,15-17H,2-8,10-11,13-14H2,1H3,(H,22,23,27).
What are the key properties of 3-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
3-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide has a molecular weight of 401.58 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-1-methyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 92637056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).