N-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-[1-(3-phenylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

C28H30N6O2S — CID 59209518

IUPACN-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-[1-(3-phenylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCc1cc(C)n(-c2ncccc2NC(=O)c2csc(C3CCN(C(=O)CCc4ccccc4)CC3)n2)n1
InChIInChI=1S/C28H30N6O2S/c1-19-17-20(2)34(32-19)26-23(9-6-14-29-26)30-27(36)24-18-37-28(31-24)22-12-15-33(16-13-22)25(35)11-10-21-7-4-3-5-8-21/h3-9,14,17-18,22H,10-13,15-16H2,1-2H3,(H,30,36)
InChIKeyLPWZFWDBYPZQEF-UHFFFAOYSA-N
MW514.66 g/mol
LogP4.93
Rot. Bonds7

About N-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-[1-(3-phenylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-[1-(3-phenylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 59209518) has the molecular formula C28H30N6O2S and a molecular weight of 514.66 g/mol. Its IUPAC name is N-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-[1-(3-phenylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-[1-(3-phenylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID59209518
Molecular FormulaC28H30N6O2S
Molecular Weight514.66 g/mol
Exact Mass514.22
IUPAC NameN-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-[1-(3-phenylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCc1cc(C)n(-c2ncccc2NC(=O)c2csc(C3CCN(C(=O)CCc4ccccc4)CC3)n2)n1
InChIInChI=1S/C28H30N6O2S/c1-19-17-20(2)34(32-19)26-23(9-6-14-29-26)30-27(36)24-18-37-28(31-24)22-12-15-33(16-13-22)25(35)11-10-21-7-4-3-5-8-21/h3-9,14,17-18,22H,10-13,15-16H2,1-2H3,(H,30,36)
InChIKeyLPWZFWDBYPZQEF-UHFFFAOYSA-N
XLogP4.93
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.66
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-[1-(3-phenylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-[1-(3-phenylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 59209518) is N-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-[1-(3-phenylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-[1-(3-phenylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-[1-(3-phenylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is Cc1cc(C)n(-c2ncccc2NC(=O)c2csc(C3CCN(C(=O)CCc4ccccc4)CC3)n2)n1.
What is the InChIKey of N-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-[1-(3-phenylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is LPWZFWDBYPZQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2S/c1-19-17-20(2)34(32-19)26-23(9-6-14-29-26)30-27(36)24-18-37-28(31-24)22-12-15-33(16-13-22)25(35)11-10-21-7-4-3-5-8-21/h3-9,14,17-18,22H,10-13,15-16H2,1-2H3,(H,30,36).
What are the key properties of N-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-[1-(3-phenylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-[1-(3-phenylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 514.66 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-[1-(3-phenylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59209518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).