N-[(3,4-dimethylphenyl)methyl]-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)piperidine-4-carboxamide

C27H28N4O2S — CID 50843123

IUPACN-[(3,4-dimethylphenyl)methyl]-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)piperidine-4-carboxamide
SMILESCc1ccc(CNC(=O)C2CCN(c3nc4ccsc4c(=O)n3-c3ccccc3)CC2)cc1C
InChIInChI=1S/C27H28N4O2S/c1-18-8-9-20(16-19(18)2)17-28-25(32)21-10-13-30(14-11-21)27-29-23-12-15-34-24(23)26(33)31(27)22-6-4-3-5-7-22/h3-9,12,15-16,21H,10-11,13-14,17H2,1-2H3,(H,28,32)
InChIKeyNVUHPXUBHHEVNE-UHFFFAOYSA-N
MW472.61 g/mol
LogP4.60
Rot. Bonds5

About N-[(3,4-dimethylphenyl)methyl]-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)piperidine-4-carboxamide

N-[(3,4-dimethylphenyl)methyl]-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)piperidine-4-carboxamide (PubChem CID 50843123) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is N-[(3,4-dimethylphenyl)methyl]-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethylphenyl)methyl]-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)piperidine-4-carboxamide
PubChem CID50843123
Molecular FormulaC27H28N4O2S
Molecular Weight472.61 g/mol
Exact Mass472.19
IUPAC NameN-[(3,4-dimethylphenyl)methyl]-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)piperidine-4-carboxamide
SMILESCc1ccc(CNC(=O)C2CCN(c3nc4ccsc4c(=O)n3-c3ccccc3)CC2)cc1C
InChIInChI=1S/C27H28N4O2S/c1-18-8-9-20(16-19(18)2)17-28-25(32)21-10-13-30(14-11-21)27-29-23-12-15-34-24(23)26(33)31(27)22-6-4-3-5-7-22/h3-9,12,15-16,21H,10-11,13-14,17H2,1-2H3,(H,28,32)
InChIKeyNVUHPXUBHHEVNE-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

N-[(4-methoxyphenyl)methyl]-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)piperidine-4-carboxamide
CID 50843225
(3S)-N-benzyl-1-[3-(3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92899310
N-[(4-methylphenyl)methyl]-1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide
CID 50843153
N-(3,4-difluorophenyl)-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)piperidine-4-carboxamide
CID 50843248
(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
N-[(3-chlorophenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 46397045
(3R)-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 92899237
1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)-N-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxamide
CID 50843175
(3S)-N-[(3-methoxyphenyl)methyl]-1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92899280
N-[(1R)-1-(4-fluorophenyl)ethyl]-1-[3-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide
CID 92899229
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 N-[(3,4-dimethylphenyl)methyl]-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)piperidine-4-carboxamide?
The IUPAC name of N-[(3,4-dimethylphenyl)methyl]-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)piperidine-4-carboxamide (CID 50843123) is N-[(3,4-dimethylphenyl)methyl]-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(3,4-dimethylphenyl)methyl]-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[(3,4-dimethylphenyl)methyl]-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)piperidine-4-carboxamide is Cc1ccc(CNC(=O)C2CCN(c3nc4ccsc4c(=O)n3-c3ccccc3)CC2)cc1C.
What is the InChIKey of N-[(3,4-dimethylphenyl)methyl]-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)piperidine-4-carboxamide?
The InChIKey is NVUHPXUBHHEVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2S/c1-18-8-9-20(16-19(18)2)17-28-25(32)21-10-13-30(14-11-21)27-29-23-12-15-34-24(23)26(33)31(27)22-6-4-3-5-7-22/h3-9,12,15-16,21H,10-11,13-14,17H2,1-2H3,(H,28,32).
What are the key properties of N-[(3,4-dimethylphenyl)methyl]-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)piperidine-4-carboxamide?
N-[(3,4-dimethylphenyl)methyl]-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)piperidine-4-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-[(3,4-dimethylphenyl)methyl]-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 50843123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).