N-(5-carbamoyl-2-methoxyphenyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

C26H24N4O4S — CID 3862932

IUPACN-(5-carbamoyl-2-methoxyphenyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(N)=O)cc1NC(=O)c1csc(C2CCN(C(=O)C#Cc3ccccc3)CC2)n1
InChIInChI=1S/C26H24N4O4S/c1-34-22-9-8-19(24(27)32)15-20(22)28-25(33)21-16-35-26(29-21)18-11-13-30(14-12-18)23(31)10-7-17-5-3-2-4-6-17/h2-6,8-9,15-16,18H,11-14H2,1H3,(H2,27,32)(H,28,33)
InChIKeyZOEBKGHNVPZEHM-UHFFFAOYSA-N
MW488.57 g/mol
LogP3.26
Rot. Bonds5

About N-(5-carbamoyl-2-methoxyphenyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-(5-carbamoyl-2-methoxyphenyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 3862932) has the molecular formula C26H24N4O4S and a molecular weight of 488.57 g/mol. Its IUPAC name is N-(5-carbamoyl-2-methoxyphenyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-carbamoyl-2-methoxyphenyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID3862932
Molecular FormulaC26H24N4O4S
Molecular Weight488.57 g/mol
Exact Mass488.15
IUPAC NameN-(5-carbamoyl-2-methoxyphenyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(N)=O)cc1NC(=O)c1csc(C2CCN(C(=O)C#Cc3ccccc3)CC2)n1
InChIInChI=1S/C26H24N4O4S/c1-34-22-9-8-19(24(27)32)15-20(22)28-25(33)21-16-35-26(29-21)18-11-13-30(14-12-18)23(31)10-7-17-5-3-2-4-6-17/h2-6,8-9,15-16,18H,11-14H2,1H3,(H2,27,32)(H,28,33)
InChIKeyZOEBKGHNVPZEHM-UHFFFAOYSA-N
XLogP3.26
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-carbamoyl-2-methoxyphenyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(5-carbamoyl-2-methoxyphenyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 3862932) is N-(5-carbamoyl-2-methoxyphenyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(5-carbamoyl-2-methoxyphenyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(5-carbamoyl-2-methoxyphenyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is COc1ccc(C(N)=O)cc1NC(=O)c1csc(C2CCN(C(=O)C#Cc3ccccc3)CC2)n1.
What is the InChIKey of N-(5-carbamoyl-2-methoxyphenyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is ZOEBKGHNVPZEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4S/c1-34-22-9-8-19(24(27)32)15-20(22)28-25(33)21-16-35-26(29-21)18-11-13-30(14-12-18)23(31)10-7-17-5-3-2-4-6-17/h2-6,8-9,15-16,18H,11-14H2,1H3,(H2,27,32)(H,28,33).
What are the key properties of N-(5-carbamoyl-2-methoxyphenyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-(5-carbamoyl-2-methoxyphenyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 488.57 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-carbamoyl-2-methoxyphenyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3862932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).