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

C24H30N4O3S — CID 92899366

IUPAC(3S)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide
SMILESCOc1cccc(-n2c(N3CCC[C@H](C(=O)NCCC(C)C)C3)nc3ccsc3c2=O)c1
InChIInChI=1S/C24H30N4O3S/c1-16(2)9-11-25-22(29)17-6-5-12-27(15-17)24-26-20-10-13-32-21(20)23(30)28(24)18-7-4-8-19(14-18)31-3/h4,7-8,10,13-14,16-17H,5-6,9,11-12,15H2,1-3H3,(H,25,29)/t17-/m0/s1
InChIKeyKRBFJGCYSXYKNZ-KRWDZBQOSA-N
MW454.60 g/mol
LogP3.83
Rot. Bonds7

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

(3S)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide (PubChem CID 92899366) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is (3S)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide
PubChem CID92899366
Molecular FormulaC24H30N4O3S
Molecular Weight454.60 g/mol
Exact Mass454.20
IUPAC Name(3S)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide
SMILESCOc1cccc(-n2c(N3CCC[C@H](C(=O)NCCC(C)C)C3)nc3ccsc3c2=O)c1
InChIInChI=1S/C24H30N4O3S/c1-16(2)9-11-25-22(29)17-6-5-12-27(15-17)24-26-20-10-13-32-21(20)23(30)28(24)18-7-4-8-19(14-18)31-3/h4,7-8,10,13-14,16-17H,5-6,9,11-12,15H2,1-3H3,(H,25,29)/t17-/m0/s1
InChIKeyKRBFJGCYSXYKNZ-KRWDZBQOSA-N
XLogP3.83
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-N-[(3-methoxyphenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92899280
(3S)-N-(3-fluoro-4-methylphenyl)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92899352
(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-benzyl-1-[3-(3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92899310
(3R)-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide
CID 92899273
(3R)-1-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide
CID 92899499
(3R)-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 92899237
N-[(3-chlorophenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 46397045
N-[(2-methylphenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 50843418
(3R)-N-[(2-methylphenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92899301
N-(3,4-difluorophenyl)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide
CID 50843126
(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92899254

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide (CID 92899366) is (3S)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide is COc1cccc(-n2c(N3CCC[C@H](C(=O)NCCC(C)C)C3)nc3ccsc3c2=O)c1.
What is the InChIKey of (3S)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide?
The InChIKey is KRBFJGCYSXYKNZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-16(2)9-11-25-22(29)17-6-5-12-27(15-17)24-26-20-10-13-32-21(20)23(30)28(24)18-7-4-8-19(14-18)31-3/h4,7-8,10,13-14,16-17H,5-6,9,11-12,15H2,1-3H3,(H,25,29)/t17-/m0/s1.
What are the key properties of (3S)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide?
(3S)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide has a molecular weight of 454.60 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide is sourced from PubChem (CID 92899366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).