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

C27H27FN4O2S — CID 136851808

IUPAC(3S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-[7-(4-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCc1ccc(-c2csc3c(=O)[nH]c(N4CCC[C@H](C(=O)N[C@H](C)c5ccc(F)cc5)C4)nc23)cc1
InChIInChI=1S/C27H27FN4O2S/c1-16-5-7-19(8-6-16)22-15-35-24-23(22)30-27(31-26(24)34)32-13-3-4-20(14-32)25(33)29-17(2)18-9-11-21(28)12-10-18/h5-12,15,17,20H,3-4,13-14H2,1-2H3,(H,29,33)(H,30,31,34)/t17-,20+/m1/s1
InChIKeyYOTSNBJZKCNDCP-XLIONFOSSA-N
MW490.60 g/mol
LogP5.19
Rot. Bonds5

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

(3S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-[7-(4-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide (PubChem CID 136851808) has the molecular formula C27H27FN4O2S and a molecular weight of 490.60 g/mol. Its IUPAC name is (3S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-[7-(4-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-[7-(4-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
PubChem CID136851808
Molecular FormulaC27H27FN4O2S
Molecular Weight490.60 g/mol
Exact Mass490.18
IUPAC Name(3S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-[7-(4-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCc1ccc(-c2csc3c(=O)[nH]c(N4CCC[C@H](C(=O)N[C@H](C)c5ccc(F)cc5)C4)nc23)cc1
InChIInChI=1S/C27H27FN4O2S/c1-16-5-7-19(8-6-16)22-15-35-24-23(22)30-27(31-26(24)34)32-13-3-4-20(14-32)25(33)29-17(2)18-9-11-21(28)12-10-18/h5-12,15,17,20H,3-4,13-14H2,1-2H3,(H,29,33)(H,30,31,34)/t17-,20+/m1/s1
InChIKeyYOTSNBJZKCNDCP-XLIONFOSSA-N
XLogP5.19
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-[7-(4-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-[7-(4-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide (CID 136851808) is (3S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-[7-(4-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-[7-(4-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-[7-(4-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide is Cc1ccc(-c2csc3c(=O)[nH]c(N4CCC[C@H](C(=O)N[C@H](C)c5ccc(F)cc5)C4)nc23)cc1.
What is the InChIKey of (3S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-[7-(4-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The InChIKey is YOTSNBJZKCNDCP-XLIONFOSSA-N. The full InChI is InChI=1S/C27H27FN4O2S/c1-16-5-7-19(8-6-16)22-15-35-24-23(22)30-27(31-26(24)34)32-13-3-4-20(14-32)25(33)29-17(2)18-9-11-21(28)12-10-18/h5-12,15,17,20H,3-4,13-14H2,1-2H3,(H,29,33)(H,30,31,34)/t17-,20+/m1/s1.
What are the key properties of (3S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-[7-(4-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?
(3S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-[7-(4-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide has a molecular weight of 490.60 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-[7-(4-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 136851808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).