N-[(1R)-1-(4-fluorophenyl)ethyl]-1-[3-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide

C26H24F2N4O2S — CID 92899229

IUPACN-[(1R)-1-(4-fluorophenyl)ethyl]-1-[3-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide
SMILESC[C@@H](NC(=O)C1CCN(c2nc3ccsc3c(=O)n2-c2ccc(F)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C26H24F2N4O2S/c1-16(17-2-4-19(27)5-3-17)29-24(33)18-10-13-31(14-11-18)26-30-22-12-15-35-23(22)25(34)32(26)21-8-6-20(28)7-9-21/h2-9,12,15-16,18H,10-11,13-14H2,1H3,(H,29,33)/t16-/m1/s1
InChIKeyWSQHYWWHQHGQNI-MRXNPFEDSA-N
MW494.57 g/mol
LogP4.82
Rot. Bonds5

About N-[(1R)-1-(4-fluorophenyl)ethyl]-1-[3-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide

N-[(1R)-1-(4-fluorophenyl)ethyl]-1-[3-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide (PubChem CID 92899229) has the molecular formula C26H24F2N4O2S and a molecular weight of 494.57 g/mol. Its IUPAC name is N-[(1R)-1-(4-fluorophenyl)ethyl]-1-[3-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-fluorophenyl)ethyl]-1-[3-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide
PubChem CID92899229
Molecular FormulaC26H24F2N4O2S
Molecular Weight494.57 g/mol
Exact Mass494.16
IUPAC NameN-[(1R)-1-(4-fluorophenyl)ethyl]-1-[3-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide
SMILESC[C@@H](NC(=O)C1CCN(c2nc3ccsc3c(=O)n2-c2ccc(F)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C26H24F2N4O2S/c1-16(17-2-4-19(27)5-3-17)29-24(33)18-10-13-31(14-11-18)26-30-22-12-15-35-23(22)25(34)32(26)21-8-6-20(28)7-9-21/h2-9,12,15-16,18H,10-11,13-14H2,1H3,(H,29,33)/t16-/m1/s1
InChIKeyWSQHYWWHQHGQNI-MRXNPFEDSA-N
XLogP4.82
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-[(1R)-1-pyridin-3-ylethyl]piperidine-4-carboxamide
CID 92899231
N-(3,4-difluorophenyl)-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)piperidine-4-carboxamide
CID 50843248
1-(4-oxothieno[3,2-d][1,3]thiazin-2-yl)-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide
CID 2134842
N-[(4-methoxyphenyl)methyl]-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)piperidine-4-carboxamide
CID 50843225
N-[(3,4-dimethylphenyl)methyl]-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)piperidine-4-carboxamide
CID 50843123
N-(3,4-difluorophenyl)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide
CID 50843126
N-(3,4-difluorophenyl)-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 50843132
N-[1-(4-fluorophenyl)ethyl]cyclohexanecarboxamide
CID 46763137
(3R)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide
CID 92899499
(3R)-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide
CID 92899273
(3R)-N-[(2-methylphenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92899301
N-[(2-methylphenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 50843418

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-fluorophenyl)ethyl]-1-[3-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-[(1R)-1-(4-fluorophenyl)ethyl]-1-[3-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide (CID 92899229) is N-[(1R)-1-(4-fluorophenyl)ethyl]-1-[3-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-(4-fluorophenyl)ethyl]-1-[3-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[(1R)-1-(4-fluorophenyl)ethyl]-1-[3-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide is C[C@@H](NC(=O)C1CCN(c2nc3ccsc3c(=O)n2-c2ccc(F)cc2)CC1)c1ccc(F)cc1.
What is the InChIKey of N-[(1R)-1-(4-fluorophenyl)ethyl]-1-[3-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide?
The InChIKey is WSQHYWWHQHGQNI-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H24F2N4O2S/c1-16(17-2-4-19(27)5-3-17)29-24(33)18-10-13-31(14-11-18)26-30-22-12-15-35-23(22)25(34)32(26)21-8-6-20(28)7-9-21/h2-9,12,15-16,18H,10-11,13-14H2,1H3,(H,29,33)/t16-/m1/s1.
What are the key properties of N-[(1R)-1-(4-fluorophenyl)ethyl]-1-[3-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide?
N-[(1R)-1-(4-fluorophenyl)ethyl]-1-[3-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide has a molecular weight of 494.57 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-fluorophenyl)ethyl]-1-[3-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 92899229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).