1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-4-carboxamide

C25H29FN4O2S — CID 136865146

IUPAC1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-4-carboxamide
SMILESC[C@H]1CCCC[C@H]1NC(=O)C1CCN(c2nc3c(-c4ccccc4F)csc3c(=O)[nH]2)CC1
InChIInChI=1S/C25H29FN4O2S/c1-15-6-2-5-9-20(15)27-23(31)16-10-12-30(13-11-16)25-28-21-18(14-33-22(21)24(32)29-25)17-7-3-4-8-19(17)26/h3-4,7-8,14-16,20H,2,5-6,9-13H2,1H3,(H,27,31)(H,28,29,32)/t15-,20+/m0/s1
InChIKeyJSQQWZJVZYPCFF-MGPUTAFESA-N
MW468.60 g/mol
LogP4.70
Rot. Bonds4

About 1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-4-carboxamide

1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-4-carboxamide (PubChem CID 136865146) has the molecular formula C25H29FN4O2S and a molecular weight of 468.60 g/mol. Its IUPAC name is 1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-4-carboxamide
PubChem CID136865146
Molecular FormulaC25H29FN4O2S
Molecular Weight468.60 g/mol
Exact Mass468.20
IUPAC Name1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-4-carboxamide
SMILESC[C@H]1CCCC[C@H]1NC(=O)C1CCN(c2nc3c(-c4ccccc4F)csc3c(=O)[nH]2)CC1
InChIInChI=1S/C25H29FN4O2S/c1-15-6-2-5-9-20(15)27-23(31)16-10-12-30(13-11-16)25-28-21-18(14-33-22(21)24(32)29-25)17-7-3-4-8-19(17)26/h3-4,7-8,14-16,20H,2,5-6,9-13H2,1H3,(H,27,31)(H,28,29,32)/t15-,20+/m0/s1
InChIKeyJSQQWZJVZYPCFF-MGPUTAFESA-N
XLogP4.70
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-4-carboxamide?
The IUPAC name of 1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-4-carboxamide (CID 136865146) is 1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-4-carboxamide is C[C@H]1CCCC[C@H]1NC(=O)C1CCN(c2nc3c(-c4ccccc4F)csc3c(=O)[nH]2)CC1.
What is the InChIKey of 1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-4-carboxamide?
The InChIKey is JSQQWZJVZYPCFF-MGPUTAFESA-N. The full InChI is InChI=1S/C25H29FN4O2S/c1-15-6-2-5-9-20(15)27-23(31)16-10-12-30(13-11-16)25-28-21-18(14-33-22(21)24(32)29-25)17-7-3-4-8-19(17)26/h3-4,7-8,14-16,20H,2,5-6,9-13H2,1H3,(H,27,31)(H,28,29,32)/t15-,20+/m0/s1.
What are the key properties of 1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-4-carboxamide?
1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-4-carboxamide has a molecular weight of 468.60 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2-fluorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-N-[(1R,2S)-2-methylcyclohexyl]piperidine-4-carboxamide is sourced from PubChem (CID 136865146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).