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

C22H28N4O2S — CID 75271121

IUPAC1-[7-(2-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]-N-prop-2-enylpiperidine-3-carboxamide
SMILESC=CCNC(=O)C1CCCN(C2NC(=O)C3SC=C(c4ccccc4C)C3N2)C1
InChIInChI=1S/C22H28N4O2S/c1-3-10-23-20(27)15-8-6-11-26(12-15)22-24-18-17(13-29-19(18)21(28)25-22)16-9-5-4-7-14(16)2/h3-5,7,9,13,15,18-19,22,24H,1,6,8,10-12H2,2H3,(H,23,27)(H,25,28)
InChIKeyQSWQDUHAIZAUJA-UHFFFAOYSA-N
MW412.56 g/mol
LogP1.84
Rot. Bonds5

About 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

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 (PubChem CID 75271121) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[7-(2-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]-N-prop-2-enylpiperidine-3-carboxamide
PubChem CID75271121
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name1-[7-(2-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]-N-prop-2-enylpiperidine-3-carboxamide
SMILESC=CCNC(=O)C1CCCN(C2NC(=O)C3SC=C(c4ccccc4C)C3N2)C1
InChIInChI=1S/C22H28N4O2S/c1-3-10-23-20(27)15-8-6-11-26(12-15)22-24-18-17(13-29-19(18)21(28)25-22)16-9-5-4-7-14(16)2/h3-5,7,9,13,15,18-19,22,24H,1,6,8,10-12H2,2H3,(H,23,27)(H,25,28)
InChIKeyQSWQDUHAIZAUJA-UHFFFAOYSA-N
XLogP1.84
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

N-(4-methylcyclohexyl)-1-[7-(2-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 75271126
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
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
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
N-(2,3-dihydro-1H-inden-1-yl)-1-(4-oxo-7-phenyl-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide
CID 75271011
(3R)-1-benzyl-N-prop-2-enylpiperidine-3-carboxamide
CID 93490114
(3R)-1-N-[4-(phenylcarbamoylamino)phenyl]-3-N-prop-2-enylpiperidine-1,3-dicarboxamide
CID 92900274
(3R)-1-(2-cyclopropyl-1,3-dioxoisoindol-4-yl)-N-prop-2-enylpiperidine-3-carboxamide
CID 42424487
(3R)-1-(1-methylbenzimidazol-2-yl)-N-prop-2-enylpiperidine-3-carboxamide
CID 95849384
(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-prop-2-enylpiperidine-3-carboxamide
CID 42466053
1-(2-cyclooctyl-1,3-dioxoisoindol-4-yl)-N-prop-2-enylpiperidine-3-carboxamide
CID 118756495

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCNC(=O)C1CCCN(C2NC(=O)C3SC=C(c4ccccc4C)C3N2)C1.
What is the InChIKey of 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?
The InChIKey is QSWQDUHAIZAUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-3-10-23-20(27)15-8-6-11-26(12-15)22-24-18-17(13-29-19(18)21(28)25-22)16-9-5-4-7-14(16)2/h3-5,7,9,13,15,18-19,22,24H,1,6,8,10-12H2,2H3,(H,23,27)(H,25,28).
What are the key properties of 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?
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 has a molecular weight of 412.56 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 75271121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).