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

C26H27ClFN3O3S — CID 4983891

IUPACN-[(4-chloro-2-fluorophenyl)methyl]-2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(OCC(=O)N2CCC(c3nc(C(=O)NCc4ccc(Cl)cc4F)cs3)CC2)cc1C
InChIInChI=1S/C26H27ClFN3O3S/c1-16-3-6-21(11-17(16)2)34-14-24(32)31-9-7-18(8-10-31)26-30-23(15-35-26)25(33)29-13-19-4-5-20(27)12-22(19)28/h3-6,11-12,15,18H,7-10,13-14H2,1-2H3,(H,29,33)
InChIKeyINFALKIBUYHIRM-UHFFFAOYSA-N
MW516.04 g/mol
LogP5.27
Rot. Bonds7

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

N-[(4-chloro-2-fluorophenyl)methyl]-2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 4983891) has the molecular formula C26H27ClFN3O3S and a molecular weight of 516.04 g/mol. Its IUPAC name is N-[(4-chloro-2-fluorophenyl)methyl]-2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-chloro-2-fluorophenyl)methyl]-2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID4983891
Molecular FormulaC26H27ClFN3O3S
Molecular Weight516.04 g/mol
Exact Mass515.14
IUPAC NameN-[(4-chloro-2-fluorophenyl)methyl]-2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(OCC(=O)N2CCC(c3nc(C(=O)NCc4ccc(Cl)cc4F)cs3)CC2)cc1C
InChIInChI=1S/C26H27ClFN3O3S/c1-16-3-6-21(11-17(16)2)34-14-24(32)31-9-7-18(8-10-31)26-30-23(15-35-26)25(33)29-13-19-4-5-20(27)12-22(19)28/h3-6,11-12,15,18H,7-10,13-14H2,1-2H3,(H,29,33)
InChIKeyINFALKIBUYHIRM-UHFFFAOYSA-N
XLogP5.27
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.04
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 4983891) is N-[(4-chloro-2-fluorophenyl)methyl]-2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(4-chloro-2-fluorophenyl)methyl]-2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(4-chloro-2-fluorophenyl)methyl]-2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is Cc1ccc(OCC(=O)N2CCC(c3nc(C(=O)NCc4ccc(Cl)cc4F)cs3)CC2)cc1C.
What is the InChIKey of N-[(4-chloro-2-fluorophenyl)methyl]-2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is INFALKIBUYHIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN3O3S/c1-16-3-6-21(11-17(16)2)34-14-24(32)31-9-7-18(8-10-31)26-30-23(15-35-26)25(33)29-13-19-4-5-20(27)12-22(19)28/h3-6,11-12,15,18H,7-10,13-14H2,1-2H3,(H,29,33).
What are the key properties of N-[(4-chloro-2-fluorophenyl)methyl]-2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-[(4-chloro-2-fluorophenyl)methyl]-2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 516.04 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-fluorophenyl)methyl]-2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4983891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).