N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[2-fluoro-6-(iodomethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

C25H24FIN4O4S — CID 89336508

IUPACN-(5-carbamoyl-2-methoxyphenyl)-2-[1-[2-fluoro-6-(iodomethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(N)=O)cc1NC(=O)c1csc(C2CCN(C(=O)c3c(F)cccc3CI)CC2)n1
InChIInChI=1S/C25H24FIN4O4S/c1-35-20-6-5-15(22(28)32)11-18(20)29-23(33)19-13-36-24(30-19)14-7-9-31(10-8-14)25(34)21-16(12-27)3-2-4-17(21)26/h2-6,11,13-14H,7-10,12H2,1H3,(H2,28,32)(H,29,33)
InChIKeyRGSVBZYCONLHAG-UHFFFAOYSA-N
MW622.46 g/mol
LogP4.60
Rot. Bonds7

About N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[2-fluoro-6-(iodomethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[2-fluoro-6-(iodomethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 89336508) has the molecular formula C25H24FIN4O4S and a molecular weight of 622.46 g/mol. Its IUPAC name is N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[2-fluoro-6-(iodomethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-carbamoyl-2-methoxyphenyl)-2-[1-[2-fluoro-6-(iodomethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID89336508
Molecular FormulaC25H24FIN4O4S
Molecular Weight622.46 g/mol
Exact Mass622.05
IUPAC NameN-(5-carbamoyl-2-methoxyphenyl)-2-[1-[2-fluoro-6-(iodomethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(N)=O)cc1NC(=O)c1csc(C2CCN(C(=O)c3c(F)cccc3CI)CC2)n1
InChIInChI=1S/C25H24FIN4O4S/c1-35-20-6-5-15(22(28)32)11-18(20)29-23(33)19-13-36-24(30-19)14-7-9-31(10-8-14)25(34)21-16(12-27)3-2-4-17(21)26/h2-6,11,13-14H,7-10,12H2,1H3,(H2,28,32)(H,29,33)
InChIKeyRGSVBZYCONLHAG-UHFFFAOYSA-N
XLogP4.60
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.46
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[2-fluoro-6-(iodomethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[2-fluoro-6-(iodomethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 89336508) is N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[2-fluoro-6-(iodomethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[2-fluoro-6-(iodomethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[2-fluoro-6-(iodomethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is COc1ccc(C(N)=O)cc1NC(=O)c1csc(C2CCN(C(=O)c3c(F)cccc3CI)CC2)n1.
What is the InChIKey of N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[2-fluoro-6-(iodomethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is RGSVBZYCONLHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FIN4O4S/c1-35-20-6-5-15(22(28)32)11-18(20)29-23(33)19-13-36-24(30-19)14-7-9-31(10-8-14)25(34)21-16(12-27)3-2-4-17(21)26/h2-6,11,13-14H,7-10,12H2,1H3,(H2,28,32)(H,29,33).
What are the key properties of N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[2-fluoro-6-(iodomethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[2-fluoro-6-(iodomethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 622.46 g/mol, XLogP of 4.60, 7 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-[2-fluoro-6-(iodomethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 89336508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).