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

C24H29FN4O2S — CID 92899499

IUPAC(3R)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide
SMILESCC(C)CCNC(=O)[C@@H]1CCCN(c2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)C1
InChIInChI=1S/C24H29FN4O2S/c1-16(2)9-11-26-22(30)18-4-3-12-28(15-18)24-27-20-10-13-32-21(20)23(31)29(24)14-17-5-7-19(25)8-6-17/h5-8,10,13,16,18H,3-4,9,11-12,14-15H2,1-2H3,(H,26,30)/t18-/m1/s1
InChIKeyKTOKMZDEHGYLNC-GOSISDBHSA-N
MW456.59 g/mol
LogP4.02
Rot. Bonds7

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

(3R)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide (PubChem CID 92899499) has the molecular formula C24H29FN4O2S and a molecular weight of 456.59 g/mol. Its IUPAC name is (3R)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide
PubChem CID92899499
Molecular FormulaC24H29FN4O2S
Molecular Weight456.59 g/mol
Exact Mass456.20
IUPAC Name(3R)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide
SMILESCC(C)CCNC(=O)[C@@H]1CCCN(c2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)C1
InChIInChI=1S/C24H29FN4O2S/c1-16(2)9-11-26-22(30)18-4-3-12-28(15-18)24-27-20-10-13-32-21(20)23(31)29(24)14-17-5-7-19(25)8-6-17/h5-8,10,13,16,18H,3-4,9,11-12,14-15H2,1-2H3,(H,26,30)/t18-/m1/s1
InChIKeyKTOKMZDEHGYLNC-GOSISDBHSA-N
XLogP4.02
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide
CID 92899474
(3S)-N-(cyclopropylmethyl)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 95113749
(3S)-N-(4-fluorophenyl)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92899472
(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-[2-(cyclohexen-1-yl)ethyl]-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92899438
(3S)-N-(3-fluorophenyl)-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92899416
(3S)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide
CID 92899366
1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-(3-methylbutyl)piperidine-4-carboxamide
CID 20882882
1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(3-methylbutyl)piperidine-3-carboxamide
CID 4638004
N-[(4-methylphenyl)methyl]-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide
CID 50843153
(3R)-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide
CID 92899273
(3S)-N-[(4-fluorophenyl)methyl]-1-[1-(2-methylpropyl)benzimidazol-2-yl]piperidine-3-carboxamide
CID 93015032

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide (CID 92899499) is (3R)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide is CC(C)CCNC(=O)[C@@H]1CCCN(c2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)C1.
What is the InChIKey of (3R)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide?
The InChIKey is KTOKMZDEHGYLNC-GOSISDBHSA-N. The full InChI is InChI=1S/C24H29FN4O2S/c1-16(2)9-11-26-22(30)18-4-3-12-28(15-18)24-27-20-10-13-32-21(20)23(31)29(24)14-17-5-7-19(25)8-6-17/h5-8,10,13,16,18H,3-4,9,11-12,14-15H2,1-2H3,(H,26,30)/t18-/m1/s1.
What are the key properties of (3R)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide?
(3R)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide has a molecular weight of 456.59 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide is sourced from PubChem (CID 92899499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).