(3S)-N-(cyclopropylmethyl)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide

C23H25FN4O2S — CID 95113749

IUPAC(3S)-N-(cyclopropylmethyl)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
SMILESO=C(NCC1CC1)[C@H]1CCCN(c2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)C1
InChIInChI=1S/C23H25FN4O2S/c24-18-7-5-16(6-8-18)13-28-22(30)20-19(9-11-31-20)26-23(28)27-10-1-2-17(14-27)21(29)25-12-15-3-4-15/h5-9,11,15,17H,1-4,10,12-14H2,(H,25,29)/t17-/m0/s1
InChIKeyFFGQDNKCXVKAMF-KRWDZBQOSA-N
MW440.54 g/mol
LogP3.39
Rot. Bonds6

About (3S)-N-(cyclopropylmethyl)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide

(3S)-N-(cyclopropylmethyl)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide (PubChem CID 95113749) has the molecular formula C23H25FN4O2S and a molecular weight of 440.54 g/mol. Its IUPAC name is (3S)-N-(cyclopropylmethyl)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(cyclopropylmethyl)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
PubChem CID95113749
Molecular FormulaC23H25FN4O2S
Molecular Weight440.54 g/mol
Exact Mass440.17
IUPAC Name(3S)-N-(cyclopropylmethyl)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
SMILESO=C(NCC1CC1)[C@H]1CCCN(c2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)C1
InChIInChI=1S/C23H25FN4O2S/c24-18-7-5-16(6-8-18)13-28-22(30)20-19(9-11-31-20)26-23(28)27-10-1-2-17(14-27)21(29)25-12-15-3-4-15/h5-9,11,15,17H,1-4,10,12-14H2,(H,25,29)/t17-/m0/s1
InChIKeyFFGQDNKCXVKAMF-KRWDZBQOSA-N
XLogP3.39
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide
CID 92899474
(3S)-N-(4-fluorophenyl)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92899472
(3R)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide
CID 92899499
(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
(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92899438
N-[(4-methylphenyl)methyl]-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide
CID 50843153
2-(3-aminopiperidin-1-yl)-3-[(2-chloro-6-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 110278011
1-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxylic acid
CID 110278091
3-[(4-fluorophenyl)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one
CID 46921442
(3R)-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 92899237
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-(cyclopropylmethyl)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(cyclopropylmethyl)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide (CID 95113749) is (3S)-N-(cyclopropylmethyl)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(cyclopropylmethyl)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(cyclopropylmethyl)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide is O=C(NCC1CC1)[C@H]1CCCN(c2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)C1.
What is the InChIKey of (3S)-N-(cyclopropylmethyl)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The InChIKey is FFGQDNKCXVKAMF-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25FN4O2S/c24-18-7-5-16(6-8-18)13-28-22(30)20-19(9-11-31-20)26-23(28)27-10-1-2-17(14-27)21(29)25-12-15-3-4-15/h5-9,11,15,17H,1-4,10,12-14H2,(H,25,29)/t17-/m0/s1.
What are the key properties of (3S)-N-(cyclopropylmethyl)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?
(3S)-N-(cyclopropylmethyl)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide has a molecular weight of 440.54 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(cyclopropylmethyl)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 95113749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).