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

C27H28N4O3S — CID 92899280

IUPAC(3S)-N-[(3-methoxyphenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCOc1cccc(CNC(=O)[C@H]2CCCN(c3nc4ccsc4c(=O)n3-c3ccc(C)cc3)C2)c1
InChIInChI=1S/C27H28N4O3S/c1-18-8-10-21(11-9-18)31-26(33)24-23(12-14-35-24)29-27(31)30-13-4-6-20(17-30)25(32)28-16-19-5-3-7-22(15-19)34-2/h3,5,7-12,14-15,20H,4,6,13,16-17H2,1-2H3,(H,28,32)/t20-/m0/s1
InChIKeyXXZBFKMGHVXVEI-FQEVSTJZSA-N
MW488.61 g/mol
LogP4.30
Rot. Bonds6

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

(3S)-N-[(3-methoxyphenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide (PubChem CID 92899280) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is (3S)-N-[(3-methoxyphenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3-methoxyphenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
PubChem CID92899280
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC Name(3S)-N-[(3-methoxyphenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCOc1cccc(CNC(=O)[C@H]2CCCN(c3nc4ccsc4c(=O)n3-c3ccc(C)cc3)C2)c1
InChIInChI=1S/C27H28N4O3S/c1-18-8-10-21(11-9-18)31-26(33)24-23(12-14-35-24)29-27(31)30-13-4-6-20(17-30)25(32)28-16-19-5-3-7-22(15-19)34-2/h3,5,7-12,14-15,20H,4,6,13,16-17H2,1-2H3,(H,28,32)/t20-/m0/s1
InChIKeyXXZBFKMGHVXVEI-FQEVSTJZSA-N
XLogP4.30
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3-chlorophenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 46397045
(3S)-N-benzyl-1-[3-(3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92899310
(3R)-N-[(2-methylphenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92899301
N-[(2-methylphenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 50843418
(3S)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide
CID 92899366
(3R)-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide
CID 92899273
(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
N-[(4-methoxyphenyl)methyl]-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)piperidine-4-carboxamide
CID 50843225
(3R)-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 92899237
(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92899254
N-(3,4-difluorophenyl)-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 50843132

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3-methoxyphenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(3-methoxyphenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide (CID 92899280) is (3S)-N-[(3-methoxyphenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(3-methoxyphenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(3-methoxyphenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide is COc1cccc(CNC(=O)[C@H]2CCCN(c3nc4ccsc4c(=O)n3-c3ccc(C)cc3)C2)c1.
What is the InChIKey of (3S)-N-[(3-methoxyphenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The InChIKey is XXZBFKMGHVXVEI-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-18-8-10-21(11-9-18)31-26(33)24-23(12-14-35-24)29-27(31)30-13-4-6-20(17-30)25(32)28-16-19-5-3-7-22(15-19)34-2/h3,5,7-12,14-15,20H,4,6,13,16-17H2,1-2H3,(H,28,32)/t20-/m0/s1.
What are the key properties of (3S)-N-[(3-methoxyphenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?
(3S)-N-[(3-methoxyphenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide has a molecular weight of 488.61 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3-methoxyphenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 92899280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).