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

C27H28N4O2S — CID 50843418

IUPACN-[(2-methylphenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCc1ccc(-n2c(N3CCCC(C(=O)NCc4ccccc4C)C3)nc3ccsc3c2=O)cc1
InChIInChI=1S/C27H28N4O2S/c1-18-9-11-22(12-10-18)31-26(33)24-23(13-15-34-24)29-27(31)30-14-5-8-21(17-30)25(32)28-16-20-7-4-3-6-19(20)2/h3-4,6-7,9-13,15,21H,5,8,14,16-17H2,1-2H3,(H,28,32)
InChIKeyULOFCOOXQVXFQB-UHFFFAOYSA-N
MW472.61 g/mol
LogP4.60
Rot. Bonds5

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

N-[(2-methylphenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide (PubChem CID 50843418) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is N-[(2-methylphenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-methylphenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
PubChem CID50843418
Molecular FormulaC27H28N4O2S
Molecular Weight472.61 g/mol
Exact Mass472.19
IUPAC NameN-[(2-methylphenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCc1ccc(-n2c(N3CCCC(C(=O)NCc4ccccc4C)C3)nc3ccsc3c2=O)cc1
InChIInChI=1S/C27H28N4O2S/c1-18-9-11-22(12-10-18)31-26(33)24-23(13-15-34-24)29-27(31)30-14-5-8-21(17-30)25(32)28-16-20-7-4-3-6-19(20)2/h3-4,6-7,9-13,15,21H,5,8,14,16-17H2,1-2H3,(H,28,32)
InChIKeyULOFCOOXQVXFQB-UHFFFAOYSA-N
XLogP4.60
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-[(2-methylphenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92899301
N-[(3-chlorophenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 46397045
(3S)-N-[(3-methoxyphenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92899280
(3R)-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 92899237
(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
(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-(4-fluoro-3-methylphenyl)-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 50843337
N-(3,4-difluorophenyl)-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 50843132
N-[(3,4-dimethylphenyl)methyl]-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)piperidine-4-carboxamide
CID 50843123
1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carbaldehyde
CID 142573829
(3S)-1-[3-(3-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide
CID 92899366

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylphenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The IUPAC name of N-[(2-methylphenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide (CID 50843418) is N-[(2-methylphenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-[(2-methylphenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The canonical SMILES for N-[(2-methylphenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide is Cc1ccc(-n2c(N3CCCC(C(=O)NCc4ccccc4C)C3)nc3ccsc3c2=O)cc1.
What is the InChIKey of N-[(2-methylphenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The InChIKey is ULOFCOOXQVXFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2S/c1-18-9-11-22(12-10-18)31-26(33)24-23(13-15-34-24)29-27(31)30-14-5-8-21(17-30)25(32)28-16-20-7-4-3-6-19(20)2/h3-4,6-7,9-13,15,21H,5,8,14,16-17H2,1-2H3,(H,28,32).
What are the key properties of N-[(2-methylphenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?
N-[(2-methylphenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide has a molecular weight of 472.61 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylphenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 50843418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).