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

C25H22F2N4O2S — CID 92899472

IUPAC(3S)-N-(4-fluorophenyl)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1)[C@H]1CCCN(c2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)C1
InChIInChI=1S/C25H22F2N4O2S/c26-18-5-3-16(4-6-18)14-31-24(33)22-21(11-13-34-22)29-25(31)30-12-1-2-17(15-30)23(32)28-20-9-7-19(27)8-10-20/h3-11,13,17H,1-2,12,14-15H2,(H,28,32)/t17-/m0/s1
InChIKeyGCDLGHDGOQZDOD-KRWDZBQOSA-N
MW480.54 g/mol
LogP4.64
Rot. Bonds5

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

(3S)-N-(4-fluorophenyl)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide (PubChem CID 92899472) has the molecular formula C25H22F2N4O2S and a molecular weight of 480.54 g/mol. Its IUPAC name is (3S)-N-(4-fluorophenyl)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-fluorophenyl)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
PubChem CID92899472
Molecular FormulaC25H22F2N4O2S
Molecular Weight480.54 g/mol
Exact Mass480.14
IUPAC Name(3S)-N-(4-fluorophenyl)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1)[C@H]1CCCN(c2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)C1
InChIInChI=1S/C25H22F2N4O2S/c26-18-5-3-16(4-6-18)14-31-24(33)22-21(11-13-34-22)29-25(31)30-12-1-2-17(15-30)23(32)28-20-9-7-19(27)8-10-20/h3-11,13,17H,1-2,12,14-15H2,(H,28,32)/t17-/m0/s1
InChIKeyGCDLGHDGOQZDOD-KRWDZBQOSA-N
XLogP4.64
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-(4-fluoro-3-methylphenyl)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92899517
(3S)-N-(cyclopropylmethyl)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 95113749
(3S)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide
CID 92899474
(3R)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide
CID 92899499
(3S)-N-(3-fluorophenyl)-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92899416
1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)-N-(4-chlorophenyl)piperidine-4-carboxamide
CID 50843254
(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92899438
N-(3-fluoro-4-methylphenyl)-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide
CID 50843441
N-(3,4-difluorophenyl)-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 50843132
N-(4-fluoro-3-methylphenyl)-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 50843337
(3S)-N-(4-fluorophenyl)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-3-carboxamide
CID 7288049
(3R)-N-(4-fluorophenyl)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-3-carboxamide
CID 7288052

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-fluorophenyl)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(4-fluorophenyl)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide (CID 92899472) is (3S)-N-(4-fluorophenyl)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-fluorophenyl)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(4-fluorophenyl)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide is O=C(Nc1ccc(F)cc1)[C@H]1CCCN(c2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)C1.
What is the InChIKey of (3S)-N-(4-fluorophenyl)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The InChIKey is GCDLGHDGOQZDOD-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H22F2N4O2S/c26-18-5-3-16(4-6-18)14-31-24(33)22-21(11-13-34-22)29-25(31)30-12-1-2-17(15-30)23(32)28-20-9-7-19(27)8-10-20/h3-11,13,17H,1-2,12,14-15H2,(H,28,32)/t17-/m0/s1.
What are the key properties of (3S)-N-(4-fluorophenyl)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?
(3S)-N-(4-fluorophenyl)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide has a molecular weight of 480.54 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-fluorophenyl)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 92899472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).