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

C26H30N4O2S — CID 75271005

IUPACN-[(2-methylphenyl)methyl]-1-(4-oxo-7-phenyl-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide
SMILESCc1ccccc1CNC(=O)C1CCCN(C2NC(=O)C3SC=C(c4ccccc4)C3N2)C1
InChIInChI=1S/C26H30N4O2S/c1-17-8-5-6-11-19(17)14-27-24(31)20-12-7-13-30(15-20)26-28-22-21(18-9-3-2-4-10-18)16-33-23(22)25(32)29-26/h2-6,8-11,16,20,22-23,26,28H,7,12-15H2,1H3,(H,27,31)(H,29,32)
InChIKeyDDVXNZDFUWSQRX-UHFFFAOYSA-N
MW462.62 g/mol
LogP2.85
Rot. Bonds5

About 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

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 (PubChem CID 75271005) has the molecular formula C26H30N4O2S and a molecular weight of 462.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(2-methylphenyl)methyl]-1-(4-oxo-7-phenyl-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide
PubChem CID75271005
Molecular FormulaC26H30N4O2S
Molecular Weight462.62 g/mol
Exact Mass462.21
IUPAC NameN-[(2-methylphenyl)methyl]-1-(4-oxo-7-phenyl-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide
SMILESCc1ccccc1CNC(=O)C1CCCN(C2NC(=O)C3SC=C(c4ccccc4)C3N2)C1
InChIInChI=1S/C26H30N4O2S/c1-17-8-5-6-11-19(17)14-27-24(31)20-12-7-13-30(15-20)26-28-22-21(18-9-3-2-4-10-18)16-33-23(22)25(32)29-26/h2-6,8-11,16,20,22-23,26,28H,7,12-15H2,1H3,(H,27,31)(H,29,32)
InChIKeyDDVXNZDFUWSQRX-UHFFFAOYSA-N
XLogP2.85
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-(3-methoxypropyl)-1-(4-oxo-7-phenyl-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide
CID 75271013
1-(4-oxo-7-phenyl-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 75271003
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
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
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
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
(3S)-N-[(2-methylphenyl)methyl]-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 95055787
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
(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-(4-oxo-7-phenyl-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-(4-oxo-7-phenyl-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide (CID 75271005) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1CNC(=O)C1CCCN(C2NC(=O)C3SC=C(c4ccccc4)C3N2)C1.
What is the InChIKey of 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?
The InChIKey is DDVXNZDFUWSQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2S/c1-17-8-5-6-11-19(17)14-27-24(31)20-12-7-13-30(15-20)26-28-22-21(18-9-3-2-4-10-18)16-33-23(22)25(32)29-26/h2-6,8-11,16,20,22-23,26,28H,7,12-15H2,1H3,(H,27,31)(H,29,32).
What are the key properties of 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?
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 has a molecular weight of 462.62 g/mol, XLogP of 2.85, 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-(4-oxo-7-phenyl-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 75271005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).