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

C22H25FN4O2S — CID 92899474

IUPAC(3S)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide
SMILESCCCNC(=O)[C@H]1CCCN(c2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)C1
InChIInChI=1S/C22H25FN4O2S/c1-2-10-24-20(28)16-4-3-11-26(14-16)22-25-18-9-12-30-19(18)21(29)27(22)13-15-5-7-17(23)8-6-15/h5-9,12,16H,2-4,10-11,13-14H2,1H3,(H,24,28)/t16-/m0/s1
InChIKeyLZVXHJGQRHTQAD-INIZCTEOSA-N
MW428.53 g/mol
LogP3.39
Rot. Bonds6

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

(3S)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide (PubChem CID 92899474) has the molecular formula C22H25FN4O2S and a molecular weight of 428.53 g/mol. Its IUPAC name is (3S)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide
PubChem CID92899474
Molecular FormulaC22H25FN4O2S
Molecular Weight428.53 g/mol
Exact Mass428.17
IUPAC Name(3S)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide
SMILESCCCNC(=O)[C@H]1CCCN(c2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)C1
InChIInChI=1S/C22H25FN4O2S/c1-2-10-24-20(28)16-4-3-11-26(14-16)22-25-18-9-12-30-19(18)21(29)27(22)13-15-5-7-17(23)8-6-15/h5-9,12,16H,2-4,10-11,13-14H2,1H3,(H,24,28)/t16-/m0/s1
InChIKeyLZVXHJGQRHTQAD-INIZCTEOSA-N
XLogP3.39
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide
CID 92899499
(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-(3-fluorophenyl)-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92899416
(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-[(4-methylphenyl)methyl]-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide
CID 50843153
N-(3-fluoro-4-methylphenyl)-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide
CID 50843441
N-[2-(4-fluorophenyl)ethyl]-1-(1-methylbenzimidazol-2-yl)piperidine-3-carboxamide
CID 16675747
1-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxylic acid
CID 110278091
(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92899254
N-butyl-2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921378

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide (CID 92899474) is (3S)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide is CCCNC(=O)[C@H]1CCCN(c2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)C1.
What is the InChIKey of (3S)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide?
The InChIKey is LZVXHJGQRHTQAD-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25FN4O2S/c1-2-10-24-20(28)16-4-3-11-26(14-16)22-25-18-9-12-30-19(18)21(29)27(22)13-15-5-7-17(23)8-6-15/h5-9,12,16H,2-4,10-11,13-14H2,1H3,(H,24,28)/t16-/m0/s1.
What are the key properties of (3S)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide?
(3S)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide has a molecular weight of 428.53 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide is sourced from PubChem (CID 92899474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).