N-[(3-chloro-4-fluorophenyl)methyl]-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

C27H27ClFN3O4S — CID 3725735

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(=O)CCC(=O)N2CCC(c3nc(C(=O)NCc4ccc(F)c(Cl)c4)cs3)CC2)cc1
InChIInChI=1S/C27H27ClFN3O4S/c1-36-20-5-3-18(4-6-20)24(33)8-9-25(34)32-12-10-19(11-13-32)27-31-23(16-37-27)26(35)30-15-17-2-7-22(29)21(28)14-17/h2-7,14,16,19H,8-13,15H2,1H3,(H,30,35)
InChIKeyLSFWVVGOIJBIHL-UHFFFAOYSA-N
MW544.05 g/mol
LogP5.24
Rot. Bonds9

About N-[(3-chloro-4-fluorophenyl)methyl]-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-[(3-chloro-4-fluorophenyl)methyl]-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 3725735) has the molecular formula C27H27ClFN3O4S and a molecular weight of 544.05 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID3725735
Molecular FormulaC27H27ClFN3O4S
Molecular Weight544.05 g/mol
Exact Mass543.14
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(=O)CCC(=O)N2CCC(c3nc(C(=O)NCc4ccc(F)c(Cl)c4)cs3)CC2)cc1
InChIInChI=1S/C27H27ClFN3O4S/c1-36-20-5-3-18(4-6-20)24(33)8-9-25(34)32-12-10-19(11-13-32)27-31-23(16-37-27)26(35)30-15-17-2-7-22(29)21(28)14-17/h2-7,14,16,19H,8-13,15H2,1H3,(H,30,35)
InChIKeyLSFWVVGOIJBIHL-UHFFFAOYSA-N
XLogP5.24
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.05
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 3725735) is N-[(3-chloro-4-fluorophenyl)methyl]-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is COc1ccc(C(=O)CCC(=O)N2CCC(c3nc(C(=O)NCc4ccc(F)c(Cl)c4)cs3)CC2)cc1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is LSFWVVGOIJBIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN3O4S/c1-36-20-5-3-18(4-6-20)24(33)8-9-25(34)32-12-10-19(11-13-32)27-31-23(16-37-27)26(35)30-15-17-2-7-22(29)21(28)14-17/h2-7,14,16,19H,8-13,15H2,1H3,(H,30,35).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-[(3-chloro-4-fluorophenyl)methyl]-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 544.05 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3725735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).