N-[(2-methylphenyl)methyl]-1-[7-(4-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide

C27H32N4O2S — CID 75271058

IUPACN-[(2-methylphenyl)methyl]-1-[7-(4-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCc1ccc(C2=CSC3C(=O)NC(N4CCCC(C(=O)NCc5ccccc5C)C4)NC23)cc1
InChIInChI=1S/C27H32N4O2S/c1-17-9-11-19(12-10-17)22-16-34-24-23(22)29-27(30-26(24)33)31-13-5-8-21(15-31)25(32)28-14-20-7-4-3-6-18(20)2/h3-4,6-7,9-12,16,21,23-24,27,29H,5,8,13-15H2,1-2H3,(H,28,32)(H,30,33)
InChIKeyWDRLMGLUULWSMM-UHFFFAOYSA-N
MW476.65 g/mol
LogP3.16
Rot. Bonds5

About N-[(2-methylphenyl)methyl]-1-[7-(4-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide

N-[(2-methylphenyl)methyl]-1-[7-(4-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide (PubChem CID 75271058) has the molecular formula C27H32N4O2S and a molecular weight of 476.65 g/mol. Its IUPAC name is N-[(2-methylphenyl)methyl]-1-[7-(4-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-methylphenyl)methyl]-1-[7-(4-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
PubChem CID75271058
Molecular FormulaC27H32N4O2S
Molecular Weight476.65 g/mol
Exact Mass476.22
IUPAC NameN-[(2-methylphenyl)methyl]-1-[7-(4-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCc1ccc(C2=CSC3C(=O)NC(N4CCCC(C(=O)NCc5ccccc5C)C4)NC23)cc1
InChIInChI=1S/C27H32N4O2S/c1-17-9-11-19(12-10-17)22-16-34-24-23(22)29-27(30-26(24)33)31-13-5-8-21(15-31)25(32)28-14-20-7-4-3-6-18(20)2/h3-4,6-7,9-12,16,21,23-24,27,29H,5,8,13-15H2,1-2H3,(H,28,32)(H,30,33)
InChIKeyWDRLMGLUULWSMM-UHFFFAOYSA-N
XLogP3.16
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.65
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-methylphenyl)methyl]-1-(4-oxo-7-phenyl-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide
CID 75271005
methyl 2-[[1-[7-(4-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carbonyl]amino]acetate
CID 75271055
ethyl 2-[[1-[7-(4-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carbonyl]amino]acetate
CID 75271056
1-[7-(2-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]-N-prop-2-enylpiperidine-3-carboxamide
CID 75271121
N-[(2-chlorophenyl)methyl]-1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-4-carboxamide
CID 75270940
(3S)-N-[(2-methylphenyl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperidine-3-carboxamide
CID 29086668
N-[(2-methylphenyl)methyl]-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 53025098
(3S)-N-[(2-methylphenyl)methyl]-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 93055860
N-[(2-chlorophenyl)methyl]-1-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 43924153
1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 53067354
1-(3-chloro-2-methylphenyl)sulfonyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 58702028
(3S)-1-(1H-benzimidazol-2-yl)-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 92876805

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylphenyl)methyl]-1-[7-(4-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The IUPAC name of N-[(2-methylphenyl)methyl]-1-[7-(4-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide (CID 75271058) is N-[(2-methylphenyl)methyl]-1-[7-(4-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-[(2-methylphenyl)methyl]-1-[7-(4-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The canonical SMILES for N-[(2-methylphenyl)methyl]-1-[7-(4-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide is Cc1ccc(C2=CSC3C(=O)NC(N4CCCC(C(=O)NCc5ccccc5C)C4)NC23)cc1.
What is the InChIKey of N-[(2-methylphenyl)methyl]-1-[7-(4-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The InChIKey is WDRLMGLUULWSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2S/c1-17-9-11-19(12-10-17)22-16-34-24-23(22)29-27(30-26(24)33)31-13-5-8-21(15-31)25(32)28-14-20-7-4-3-6-18(20)2/h3-4,6-7,9-12,16,21,23-24,27,29H,5,8,13-15H2,1-2H3,(H,28,32)(H,30,33).
What are the key properties of N-[(2-methylphenyl)methyl]-1-[7-(4-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?
N-[(2-methylphenyl)methyl]-1-[7-(4-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide has a molecular weight of 476.65 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylphenyl)methyl]-1-[7-(4-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 75271058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).