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

C26H25FN4O3S — CID 92899352

IUPAC(3S)-N-(3-fluoro-4-methylphenyl)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCOc1cccc(-n2c(N3CCC[C@H](C(=O)Nc4ccc(C)c(F)c4)C3)nc3ccsc3c2=O)c1
InChIInChI=1S/C26H25FN4O3S/c1-16-8-9-18(13-21(16)27)28-24(32)17-5-4-11-30(15-17)26-29-22-10-12-35-23(22)25(33)31(26)19-6-3-7-20(14-19)34-2/h3,6-10,12-14,17H,4-5,11,15H2,1-2H3,(H,28,32)/t17-/m0/s1
InChIKeyWHMCBJJRMIJPAW-KRWDZBQOSA-N
MW492.58 g/mol
LogP4.76
Rot. Bonds5

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

(3S)-N-(3-fluoro-4-methylphenyl)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide (PubChem CID 92899352) has the molecular formula C26H25FN4O3S and a molecular weight of 492.58 g/mol. Its IUPAC name is (3S)-N-(3-fluoro-4-methylphenyl)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-fluoro-4-methylphenyl)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
PubChem CID92899352
Molecular FormulaC26H25FN4O3S
Molecular Weight492.58 g/mol
Exact Mass492.16
IUPAC Name(3S)-N-(3-fluoro-4-methylphenyl)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCOc1cccc(-n2c(N3CCC[C@H](C(=O)Nc4ccc(C)c(F)c4)C3)nc3ccsc3c2=O)c1
InChIInChI=1S/C26H25FN4O3S/c1-16-8-9-18(13-21(16)27)28-24(32)17-5-4-11-30(15-17)26-29-22-10-12-35-23(22)25(33)31(26)19-6-3-7-20(14-19)34-2/h3,6-10,12-14,17H,4-5,11,15H2,1-2H3,(H,28,32)/t17-/m0/s1
InChIKeyWHMCBJJRMIJPAW-KRWDZBQOSA-N
XLogP4.76
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-N-(4-fluoro-3-methylphenyl)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92899377
N-(3,4-difluorophenyl)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide
CID 50843126
N-(3,4-difluorophenyl)-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 50843132
(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
(3S)-N-[(3-methoxyphenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92899280
N-(3,4-difluorophenyl)-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)piperidine-4-carboxamide
CID 50843248
(3S)-N-benzyl-1-[3-(3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92899310
(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
1-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 172559045
N-(3-fluoro-4-methylphenyl)-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide
CID 50843441

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-fluoro-4-methylphenyl)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(3-fluoro-4-methylphenyl)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide (CID 92899352) is (3S)-N-(3-fluoro-4-methylphenyl)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(3-fluoro-4-methylphenyl)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(3-fluoro-4-methylphenyl)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide is COc1cccc(-n2c(N3CCC[C@H](C(=O)Nc4ccc(C)c(F)c4)C3)nc3ccsc3c2=O)c1.
What is the InChIKey of (3S)-N-(3-fluoro-4-methylphenyl)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The InChIKey is WHMCBJJRMIJPAW-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H25FN4O3S/c1-16-8-9-18(13-21(16)27)28-24(32)17-5-4-11-30(15-17)26-29-22-10-12-35-23(22)25(33)31(26)19-6-3-7-20(14-19)34-2/h3,6-10,12-14,17H,4-5,11,15H2,1-2H3,(H,28,32)/t17-/m0/s1.
What are the key properties of (3S)-N-(3-fluoro-4-methylphenyl)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?
(3S)-N-(3-fluoro-4-methylphenyl)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide has a molecular weight of 492.58 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-fluoro-4-methylphenyl)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 92899352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).