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

C26H25FN4O2S — CID 92899416

IUPAC(3S)-N-(3-fluorophenyl)-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCc1ccc(Cn2c(N3CCC[C@H](C(=O)Nc4cccc(F)c4)C3)nc3ccsc3c2=O)cc1
InChIInChI=1S/C26H25FN4O2S/c1-17-7-9-18(10-8-17)15-31-25(33)23-22(11-13-34-23)29-26(31)30-12-3-4-19(16-30)24(32)28-21-6-2-5-20(27)14-21/h2,5-11,13-14,19H,3-4,12,15-16H2,1H3,(H,28,32)/t19-/m0/s1
InChIKeyMKYAEAPGWUBKMZ-IBGZPJMESA-N
MW476.58 g/mol
LogP4.81
Rot. Bonds5

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

(3S)-N-(3-fluorophenyl)-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide (PubChem CID 92899416) has the molecular formula C26H25FN4O2S and a molecular weight of 476.58 g/mol. Its IUPAC name is (3S)-N-(3-fluorophenyl)-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-fluorophenyl)-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
PubChem CID92899416
Molecular FormulaC26H25FN4O2S
Molecular Weight476.58 g/mol
Exact Mass476.17
IUPAC Name(3S)-N-(3-fluorophenyl)-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCc1ccc(Cn2c(N3CCC[C@H](C(=O)Nc4cccc(F)c4)C3)nc3ccsc3c2=O)cc1
InChIInChI=1S/C26H25FN4O2S/c1-17-7-9-18(10-8-17)15-31-25(33)23-22(11-13-34-23)29-26(31)30-12-3-4-19(16-30)24(32)28-21-6-2-5-20(27)14-21/h2,5-11,13-14,19H,3-4,12,15-16H2,1H3,(H,28,32)/t19-/m0/s1
InChIKeyMKYAEAPGWUBKMZ-IBGZPJMESA-N
XLogP4.81
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
N-(3-fluoro-4-methylphenyl)-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide
CID 50843441
(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
(3R)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide
CID 92899499
(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-(3,4-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
N-[(3-chlorophenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 46397045
1-(4,6-dimethylpyrimidin-2-yl)-N-(3-fluorophenyl)piperidine-3-carboxamide
CID 3224220
(3S)-N-(3-fluoro-4-methylphenyl)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92899352

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-fluorophenyl)-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(3-fluorophenyl)-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide (CID 92899416) is (3S)-N-(3-fluorophenyl)-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(3-fluorophenyl)-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(3-fluorophenyl)-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide is Cc1ccc(Cn2c(N3CCC[C@H](C(=O)Nc4cccc(F)c4)C3)nc3ccsc3c2=O)cc1.
What is the InChIKey of (3S)-N-(3-fluorophenyl)-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The InChIKey is MKYAEAPGWUBKMZ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H25FN4O2S/c1-17-7-9-18(10-8-17)15-31-25(33)23-22(11-13-34-23)29-26(31)30-12-3-4-19(16-30)24(32)28-21-6-2-5-20(27)14-21/h2,5-11,13-14,19H,3-4,12,15-16H2,1H3,(H,28,32)/t19-/m0/s1.
What are the key properties of (3S)-N-(3-fluorophenyl)-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?
(3S)-N-(3-fluorophenyl)-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide has a molecular weight of 476.58 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-fluorophenyl)-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 92899416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).