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

C22H32N6O2S — CID 92637545

IUPAC1-methyl-3-[[1-[2-[(3R)-3-methylpiperidin-1-yl]acetyl]piperidin-4-yl]methyl]-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
SMILESC[C@@H]1CCCN(CC(=O)N2CCC(Cc3nn(C)cc3C(=O)Nc3nccs3)CC2)C1
InChIInChI=1S/C22H32N6O2S/c1-16-4-3-8-27(13-16)15-20(29)28-9-5-17(6-10-28)12-19-18(14-26(2)25-19)21(30)24-22-23-7-11-31-22/h7,11,14,16-17H,3-6,8-10,12-13,15H2,1-2H3,(H,23,24,30)/t16-/m1/s1
InChIKeyVIJHPQNKTSARFB-MRXNPFEDSA-N
MW444.61 g/mol
LogP2.64
Rot. Bonds6

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

1-methyl-3-[[1-[2-[(3R)-3-methylpiperidin-1-yl]acetyl]piperidin-4-yl]methyl]-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide (PubChem CID 92637545) has the molecular formula C22H32N6O2S and a molecular weight of 444.61 g/mol. Its IUPAC name is 1-methyl-3-[[1-[2-[(3R)-3-methylpiperidin-1-yl]acetyl]piperidin-4-yl]methyl]-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-3-[[1-[2-[(3R)-3-methylpiperidin-1-yl]acetyl]piperidin-4-yl]methyl]-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
PubChem CID92637545
Molecular FormulaC22H32N6O2S
Molecular Weight444.61 g/mol
Exact Mass444.23
IUPAC Name1-methyl-3-[[1-[2-[(3R)-3-methylpiperidin-1-yl]acetyl]piperidin-4-yl]methyl]-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
SMILESC[C@@H]1CCCN(CC(=O)N2CCC(Cc3nn(C)cc3C(=O)Nc3nccs3)CC2)C1
InChIInChI=1S/C22H32N6O2S/c1-16-4-3-8-27(13-16)15-20(29)28-9-5-17(6-10-28)12-19-18(14-26(2)25-19)21(30)24-22-23-7-11-31-22/h7,11,14,16-17H,3-6,8-10,12-13,15H2,1-2H3,(H,23,24,30)/t16-/m1/s1
InChIKeyVIJHPQNKTSARFB-MRXNPFEDSA-N
XLogP2.64
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[1-[2-[(3R)-3-methylpiperidin-1-yl]acetyl]piperidin-4-yl]methyl]-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The IUPAC name of 1-methyl-3-[[1-[2-[(3R)-3-methylpiperidin-1-yl]acetyl]piperidin-4-yl]methyl]-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide (CID 92637545) is 1-methyl-3-[[1-[2-[(3R)-3-methylpiperidin-1-yl]acetyl]piperidin-4-yl]methyl]-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-methyl-3-[[1-[2-[(3R)-3-methylpiperidin-1-yl]acetyl]piperidin-4-yl]methyl]-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The canonical SMILES for 1-methyl-3-[[1-[2-[(3R)-3-methylpiperidin-1-yl]acetyl]piperidin-4-yl]methyl]-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide is C[C@@H]1CCCN(CC(=O)N2CCC(Cc3nn(C)cc3C(=O)Nc3nccs3)CC2)C1.
What is the InChIKey of 1-methyl-3-[[1-[2-[(3R)-3-methylpiperidin-1-yl]acetyl]piperidin-4-yl]methyl]-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The InChIKey is VIJHPQNKTSARFB-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H32N6O2S/c1-16-4-3-8-27(13-16)15-20(29)28-9-5-17(6-10-28)12-19-18(14-26(2)25-19)21(30)24-22-23-7-11-31-22/h7,11,14,16-17H,3-6,8-10,12-13,15H2,1-2H3,(H,23,24,30)/t16-/m1/s1.
What are the key properties of 1-methyl-3-[[1-[2-[(3R)-3-methylpiperidin-1-yl]acetyl]piperidin-4-yl]methyl]-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
1-methyl-3-[[1-[2-[(3R)-3-methylpiperidin-1-yl]acetyl]piperidin-4-yl]methyl]-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide has a molecular weight of 444.61 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[1-[2-[(3R)-3-methylpiperidin-1-yl]acetyl]piperidin-4-yl]methyl]-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 92637545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).