1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxamide

C21H27N7OS — CID 71795562

IUPAC1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxamide
SMILESCc1cc(C)n(-c2cc(N3CCCC(C(=O)NCc4sc(C)nc4C)C3)ncn2)n1
InChIInChI=1S/C21H27N7OS/c1-13-8-14(2)28(26-13)20-9-19(23-12-24-20)27-7-5-6-17(11-27)21(29)22-10-18-15(3)25-16(4)30-18/h8-9,12,17H,5-7,10-11H2,1-4H3,(H,22,29)
InChIKeyBSJYAPBKEFGBBK-UHFFFAOYSA-N
MW425.56 g/mol
LogP2.89
Rot. Bonds5

About 1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxamide

1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxamide (PubChem CID 71795562) has the molecular formula C21H27N7OS and a molecular weight of 425.56 g/mol. Its IUPAC name is 1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxamide
PubChem CID71795562
Molecular FormulaC21H27N7OS
Molecular Weight425.56 g/mol
Exact Mass425.20
IUPAC Name1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxamide
SMILESCc1cc(C)n(-c2cc(N3CCCC(C(=O)NCc4sc(C)nc4C)C3)ncn2)n1
InChIInChI=1S/C21H27N7OS/c1-13-8-14(2)28(26-13)20-9-19(23-12-24-20)27-7-5-6-17(11-27)21(29)22-10-18-15(3)25-16(4)30-18/h8-9,12,17H,5-7,10-11H2,1-4H3,(H,22,29)
InChIKeyBSJYAPBKEFGBBK-UHFFFAOYSA-N
XLogP2.89
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxamide (CID 71795562) is 1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxamide is Cc1cc(C)n(-c2cc(N3CCCC(C(=O)NCc4sc(C)nc4C)C3)ncn2)n1.
What is the InChIKey of 1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxamide?
The InChIKey is BSJYAPBKEFGBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7OS/c1-13-8-14(2)28(26-13)20-9-19(23-12-24-20)27-7-5-6-17(11-27)21(29)22-10-18-15(3)25-16(4)30-18/h8-9,12,17H,5-7,10-11H2,1-4H3,(H,22,29).
What are the key properties of 1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxamide?
1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxamide has a molecular weight of 425.56 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 71795562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).