2-[(4-fluorophenyl)methylamino]-2-methyl-N-[4-phenyl-5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]propanamide

C26H31FN4OS — CID 90688319

IUPAC2-[(4-fluorophenyl)methylamino]-2-methyl-N-[4-phenyl-5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]propanamide
SMILESCC(C)(NCc1ccc(F)cc1)C(=O)Nc1nc(-c2ccccc2)c(CN2CCCCC2)s1
InChIInChI=1S/C26H31FN4OS/c1-26(2,28-17-19-11-13-21(27)14-12-19)24(32)30-25-29-23(20-9-5-3-6-10-20)22(33-25)18-31-15-7-4-8-16-31/h3,5-6,9-14,28H,4,7-8,15-18H2,1-2H3,(H,29,30,32)
InChIKeyJOCAMSBZJHUTIS-UHFFFAOYSA-N
MW466.63 g/mol
LogP5.44
Rot. Bonds8

About 2-[(4-fluorophenyl)methylamino]-2-methyl-N-[4-phenyl-5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]propanamide

2-[(4-fluorophenyl)methylamino]-2-methyl-N-[4-phenyl-5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 90688319) has the molecular formula C26H31FN4OS and a molecular weight of 466.63 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylamino]-2-methyl-N-[4-phenyl-5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylamino]-2-methyl-N-[4-phenyl-5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]propanamide
PubChem CID90688319
Molecular FormulaC26H31FN4OS
Molecular Weight466.63 g/mol
Exact Mass466.22
IUPAC Name2-[(4-fluorophenyl)methylamino]-2-methyl-N-[4-phenyl-5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]propanamide
SMILESCC(C)(NCc1ccc(F)cc1)C(=O)Nc1nc(-c2ccccc2)c(CN2CCCCC2)s1
InChIInChI=1S/C26H31FN4OS/c1-26(2,28-17-19-11-13-21(27)14-12-19)24(32)30-25-29-23(20-9-5-3-6-10-20)22(33-25)18-31-15-7-4-8-16-31/h3,5-6,9-14,28H,4,7-8,15-18H2,1-2H3,(H,29,30,32)
InChIKeyJOCAMSBZJHUTIS-UHFFFAOYSA-N
XLogP5.44
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylamino]-2-methyl-N-[4-phenyl-5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 2-[(4-fluorophenyl)methylamino]-2-methyl-N-[4-phenyl-5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]propanamide (CID 90688319) is 2-[(4-fluorophenyl)methylamino]-2-methyl-N-[4-phenyl-5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methylamino]-2-methyl-N-[4-phenyl-5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 2-[(4-fluorophenyl)methylamino]-2-methyl-N-[4-phenyl-5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]propanamide is CC(C)(NCc1ccc(F)cc1)C(=O)Nc1nc(-c2ccccc2)c(CN2CCCCC2)s1.
What is the InChIKey of 2-[(4-fluorophenyl)methylamino]-2-methyl-N-[4-phenyl-5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]propanamide?
The InChIKey is JOCAMSBZJHUTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4OS/c1-26(2,28-17-19-11-13-21(27)14-12-19)24(32)30-25-29-23(20-9-5-3-6-10-20)22(33-25)18-31-15-7-4-8-16-31/h3,5-6,9-14,28H,4,7-8,15-18H2,1-2H3,(H,29,30,32).
What are the key properties of 2-[(4-fluorophenyl)methylamino]-2-methyl-N-[4-phenyl-5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]propanamide?
2-[(4-fluorophenyl)methylamino]-2-methyl-N-[4-phenyl-5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 466.63 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylamino]-2-methyl-N-[4-phenyl-5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 90688319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).