N-(5-carbamoyl-2-methoxyphenyl)-2-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

C28H28N6O4S — CID 3369366

IUPACN-(5-carbamoyl-2-methoxyphenyl)-2-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(N)=O)cc1NC(=O)c1csc(C2CCN(C(=O)c3cnn(-c4ccccc4)c3C)CC2)n1
InChIInChI=1S/C28H28N6O4S/c1-17-21(15-30-34(17)20-6-4-3-5-7-20)28(37)33-12-10-18(11-13-33)27-32-23(16-39-27)26(36)31-22-14-19(25(29)35)8-9-24(22)38-2/h3-9,14-16,18H,10-13H2,1-2H3,(H2,29,35)(H,31,36)
InChIKeyYHWHYIACJXHYLF-UHFFFAOYSA-N
MW544.64 g/mol
LogP4.02
Rot. Bonds7

About N-(5-carbamoyl-2-methoxyphenyl)-2-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-(5-carbamoyl-2-methoxyphenyl)-2-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 3369366) has the molecular formula C28H28N6O4S and a molecular weight of 544.64 g/mol. Its IUPAC name is N-(5-carbamoyl-2-methoxyphenyl)-2-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-carbamoyl-2-methoxyphenyl)-2-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID3369366
Molecular FormulaC28H28N6O4S
Molecular Weight544.64 g/mol
Exact Mass544.19
IUPAC NameN-(5-carbamoyl-2-methoxyphenyl)-2-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(N)=O)cc1NC(=O)c1csc(C2CCN(C(=O)c3cnn(-c4ccccc4)c3C)CC2)n1
InChIInChI=1S/C28H28N6O4S/c1-17-21(15-30-34(17)20-6-4-3-5-7-20)28(37)33-12-10-18(11-13-33)27-32-23(16-39-27)26(36)31-22-14-19(25(29)35)8-9-24(22)38-2/h3-9,14-16,18H,10-13H2,1-2H3,(H2,29,35)(H,31,36)
InChIKeyYHWHYIACJXHYLF-UHFFFAOYSA-N
XLogP4.02
TPSA132.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.64
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-carbamoyl-2-methoxyphenyl)-2-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(5-carbamoyl-2-methoxyphenyl)-2-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 3369366) is N-(5-carbamoyl-2-methoxyphenyl)-2-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(5-carbamoyl-2-methoxyphenyl)-2-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(5-carbamoyl-2-methoxyphenyl)-2-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is COc1ccc(C(N)=O)cc1NC(=O)c1csc(C2CCN(C(=O)c3cnn(-c4ccccc4)c3C)CC2)n1.
What is the InChIKey of N-(5-carbamoyl-2-methoxyphenyl)-2-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is YHWHYIACJXHYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O4S/c1-17-21(15-30-34(17)20-6-4-3-5-7-20)28(37)33-12-10-18(11-13-33)27-32-23(16-39-27)26(36)31-22-14-19(25(29)35)8-9-24(22)38-2/h3-9,14-16,18H,10-13H2,1-2H3,(H2,29,35)(H,31,36).
What are the key properties of N-(5-carbamoyl-2-methoxyphenyl)-2-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-(5-carbamoyl-2-methoxyphenyl)-2-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 544.64 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-carbamoyl-2-methoxyphenyl)-2-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3369366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).