N-[(4-ethylphenyl)methyl]-2-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]acetamide

C27H30FN3O2S — CID 53103705

IUPACN-[(4-ethylphenyl)methyl]-2-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]acetamide
SMILESCCc1ccc(CNC(=O)CC2CCN(C(=O)c3sc(-c4ccc(F)cc4)nc3C)CC2)cc1
InChIInChI=1S/C27H30FN3O2S/c1-3-19-4-6-21(7-5-19)17-29-24(32)16-20-12-14-31(15-13-20)27(33)25-18(2)30-26(34-25)22-8-10-23(28)11-9-22/h4-11,20H,3,12-17H2,1-2H3,(H,29,32)
InChIKeyIGFWGFXYMGMCJY-UHFFFAOYSA-N
MW479.62 g/mol
LogP5.38
Rot. Bonds7

About N-[(4-ethylphenyl)methyl]-2-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]acetamide

N-[(4-ethylphenyl)methyl]-2-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]acetamide (PubChem CID 53103705) has the molecular formula C27H30FN3O2S and a molecular weight of 479.62 g/mol. Its IUPAC name is N-[(4-ethylphenyl)methyl]-2-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[(4-ethylphenyl)methyl]-2-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]acetamide
PubChem CID53103705
Molecular FormulaC27H30FN3O2S
Molecular Weight479.62 g/mol
Exact Mass479.20
IUPAC NameN-[(4-ethylphenyl)methyl]-2-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]acetamide
SMILESCCc1ccc(CNC(=O)CC2CCN(C(=O)c3sc(-c4ccc(F)cc4)nc3C)CC2)cc1
InChIInChI=1S/C27H30FN3O2S/c1-3-19-4-6-21(7-5-19)17-29-24(32)16-20-12-14-31(15-13-20)27(33)25-18(2)30-26(34-25)22-8-10-23(28)11-9-22/h4-11,20H,3,12-17H2,1-2H3,(H,29,32)
InChIKeyIGFWGFXYMGMCJY-UHFFFAOYSA-N
XLogP5.38
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]-N-propylacetamide
CID 53035394
2-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 53103598
2-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 53103700
2-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]acetamide
CID 93061141
2-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 53010074
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl]acetamide
CID 53103572
N-butyl-2-[1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]acetamide
CID 53035385
[4-(ethylaminomethyl)piperidin-1-yl]-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]methanone
CID 119644418
N-[(4-ethylphenyl)methyl]-2-[1-(4-methylbenzoyl)piperidin-4-yl]acetamide
CID 46295096
ethyl 4-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazine-1-carboxylate
CID 42581499
2-[1-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]acetic acid
CID 119178283
[4-(1-aminoethyl)piperidin-1-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 119519108

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylphenyl)methyl]-2-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]acetamide?
The IUPAC name of N-[(4-ethylphenyl)methyl]-2-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]acetamide (CID 53103705) is N-[(4-ethylphenyl)methyl]-2-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-[(4-ethylphenyl)methyl]-2-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]acetamide?
The canonical SMILES for N-[(4-ethylphenyl)methyl]-2-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]acetamide is CCc1ccc(CNC(=O)CC2CCN(C(=O)c3sc(-c4ccc(F)cc4)nc3C)CC2)cc1.
What is the InChIKey of N-[(4-ethylphenyl)methyl]-2-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]acetamide?
The InChIKey is IGFWGFXYMGMCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O2S/c1-3-19-4-6-21(7-5-19)17-29-24(32)16-20-12-14-31(15-13-20)27(33)25-18(2)30-26(34-25)22-8-10-23(28)11-9-22/h4-11,20H,3,12-17H2,1-2H3,(H,29,32).
What are the key properties of N-[(4-ethylphenyl)methyl]-2-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]acetamide?
N-[(4-ethylphenyl)methyl]-2-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]acetamide has a molecular weight of 479.62 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)methyl]-2-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 53103705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).