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

C25H22F2N4O2S — CID 50843132

IUPACN-(3,4-difluorophenyl)-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCc1ccc(-n2c(N3CCCC(C(=O)Nc4ccc(F)c(F)c4)C3)nc3ccsc3c2=O)cc1
InChIInChI=1S/C25H22F2N4O2S/c1-15-4-7-18(8-5-15)31-24(33)22-21(10-12-34-22)29-25(31)30-11-2-3-16(14-30)23(32)28-17-6-9-19(26)20(27)13-17/h4-10,12-13,16H,2-3,11,14H2,1H3,(H,28,32)
InChIKeyMJLUBXCHZVTALM-UHFFFAOYSA-N
MW480.54 g/mol
LogP4.89
Rot. Bonds4

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

N-(3,4-difluorophenyl)-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide (PubChem CID 50843132) has the molecular formula C25H22F2N4O2S and a molecular weight of 480.54 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
PubChem CID50843132
Molecular FormulaC25H22F2N4O2S
Molecular Weight480.54 g/mol
Exact Mass480.14
IUPAC NameN-(3,4-difluorophenyl)-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCc1ccc(-n2c(N3CCCC(C(=O)Nc4ccc(F)c(F)c4)C3)nc3ccsc3c2=O)cc1
InChIInChI=1S/C25H22F2N4O2S/c1-15-4-7-18(8-5-15)31-24(33)22-21(10-12-34-22)29-25(31)30-11-2-3-16(14-30)23(32)28-17-6-9-19(26)20(27)13-17/h4-10,12-13,16H,2-3,11,14H2,1H3,(H,28,32)
InChIKeyMJLUBXCHZVTALM-UHFFFAOYSA-N
XLogP4.89
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-fluoro-3-methylphenyl)-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 50843337
(3R)-N-(4-fluoro-3-methylphenyl)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92899377
(3S)-N-(3-fluoro-4-methylphenyl)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92899352
N-(3,4-difluorophenyl)-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)piperidine-4-carboxamide
CID 50843248
N-[(3-chlorophenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 46397045
(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
N-(3,4-difluorophenyl)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide
CID 50843126
(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)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92899254
(3S)-N-(3-fluorophenyl)-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92899416
(3S)-N-[(3-methoxyphenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92899280

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide (CID 50843132) is N-(3,4-difluorophenyl)-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide is Cc1ccc(-n2c(N3CCCC(C(=O)Nc4ccc(F)c(F)c4)C3)nc3ccsc3c2=O)cc1.
What is the InChIKey of N-(3,4-difluorophenyl)-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The InChIKey is MJLUBXCHZVTALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O2S/c1-15-4-7-18(8-5-15)31-24(33)22-21(10-12-34-22)29-25(31)30-11-2-3-16(14-30)23(32)28-17-6-9-19(26)20(27)13-17/h4-10,12-13,16H,2-3,11,14H2,1H3,(H,28,32).
What are the key properties of N-(3,4-difluorophenyl)-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?
N-(3,4-difluorophenyl)-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide has a molecular weight of 480.54 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 50843132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).