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

C25H22F2N4O3S — CID 50843126

IUPACN-(3,4-difluorophenyl)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide
SMILESCOc1cccc(-n2c(N3CCC(C(=O)Nc4ccc(F)c(F)c4)CC3)nc3ccsc3c2=O)c1
InChIInChI=1S/C25H22F2N4O3S/c1-34-18-4-2-3-17(14-18)31-24(33)22-21(9-12-35-22)29-25(31)30-10-7-15(8-11-30)23(32)28-16-5-6-19(26)20(27)13-16/h2-6,9,12-15H,7-8,10-11H2,1H3,(H,28,32)
InChIKeyAWFHGJRLECUQSQ-UHFFFAOYSA-N
MW496.54 g/mol
LogP4.59
Rot. Bonds5

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

N-(3,4-difluorophenyl)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide (PubChem CID 50843126) has the molecular formula C25H22F2N4O3S and a molecular weight of 496.54 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide
PubChem CID50843126
Molecular FormulaC25H22F2N4O3S
Molecular Weight496.54 g/mol
Exact Mass496.14
IUPAC NameN-(3,4-difluorophenyl)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide
SMILESCOc1cccc(-n2c(N3CCC(C(=O)Nc4ccc(F)c(F)c4)CC3)nc3ccsc3c2=O)c1
InChIInChI=1S/C25H22F2N4O3S/c1-34-18-4-2-3-17(14-18)31-24(33)22-21(9-12-35-22)29-25(31)30-10-7-15(8-11-30)23(32)28-16-5-6-19(26)20(27)13-16/h2-6,9,12-15H,7-8,10-11H2,1H3,(H,28,32)
InChIKeyAWFHGJRLECUQSQ-UHFFFAOYSA-N
XLogP4.59
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,4-difluorophenyl)-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)piperidine-4-carboxamide
CID 50843248
(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-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 50843132
N-[(4-methoxyphenyl)methyl]-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)piperidine-4-carboxamide
CID 50843225
(3S)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide
CID 92899366
N-(4-fluoro-3-methylphenyl)-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 50843337
N-(3-fluoro-4-methylphenyl)-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide
CID 50843441
N-[(1R)-1-(4-fluorophenyl)ethyl]-1-[3-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide
CID 92899229
1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)-N-(4-chlorophenyl)piperidine-4-carboxamide
CID 50843254
1-[3-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-[(1R)-1-pyridin-3-ylethyl]piperidine-4-carboxamide
CID 92899231
(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-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide (CID 50843126) is N-(3,4-difluorophenyl)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide is COc1cccc(-n2c(N3CCC(C(=O)Nc4ccc(F)c(F)c4)CC3)nc3ccsc3c2=O)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide?
The InChIKey is AWFHGJRLECUQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O3S/c1-34-18-4-2-3-17(14-18)31-24(33)22-21(9-12-35-22)29-25(31)30-10-7-15(8-11-30)23(32)28-16-5-6-19(26)20(27)13-16/h2-6,9,12-15H,7-8,10-11H2,1H3,(H,28,32).
What are the key properties of N-(3,4-difluorophenyl)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide?
N-(3,4-difluorophenyl)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide has a molecular weight of 496.54 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 50843126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).