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

C26H36N4O2S — CID 75271126

IUPACN-(4-methylcyclohexyl)-1-[7-(2-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCc1ccccc1C1=CSC2C(=O)NC(N3CCCC(C(=O)NC4CCC(C)CC4)C3)NC12
InChIInChI=1S/C26H36N4O2S/c1-16-9-11-19(12-10-16)27-24(31)18-7-5-13-30(14-18)26-28-22-21(15-33-23(22)25(32)29-26)20-8-4-3-6-17(20)2/h3-4,6,8,15-16,18-19,22-23,26,28H,5,7,9-14H2,1-2H3,(H,27,31)(H,29,32)
InChIKeyMTRBSMSSZTVSFV-UHFFFAOYSA-N
MW468.67 g/mol
LogP3.23
Rot. Bonds4

About 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

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 (PubChem CID 75271126) has the molecular formula C26H36N4O2S and a molecular weight of 468.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(4-methylcyclohexyl)-1-[7-(2-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
PubChem CID75271126
Molecular FormulaC26H36N4O2S
Molecular Weight468.67 g/mol
Exact Mass468.26
IUPAC NameN-(4-methylcyclohexyl)-1-[7-(2-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCc1ccccc1C1=CSC2C(=O)NC(N3CCCC(C(=O)NC4CCC(C)CC4)C3)NC12
InChIInChI=1S/C26H36N4O2S/c1-16-9-11-19(12-10-16)27-24(31)18-7-5-13-30(14-18)26-28-22-21(15-33-23(22)25(32)29-26)20-8-4-3-6-17(20)2/h3-4,6,8,15-16,18-19,22-23,26,28H,5,7,9-14H2,1-2H3,(H,27,31)(H,29,32)
InChIKeyMTRBSMSSZTVSFV-UHFFFAOYSA-N
XLogP3.23
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.67
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-cyclopentyl-1-[7-(4-methylphenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 75271031
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
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
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-(4-methylcyclohexyl)-1-[7-(2-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 135631182
(3R)-N-(4-methylcyclohexyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056308
N-(4-hydroxycyclohexyl)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 73023864
(3S)-N-(4-methylcyclohexyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 92701562
(3R)-N-(4-methylcyclohexyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 92701561

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1C1=CSC2C(=O)NC(N3CCCC(C(=O)NC4CCC(C)CC4)C3)NC12.
What is the InChIKey of 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?
The InChIKey is MTRBSMSSZTVSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O2S/c1-16-9-11-19(12-10-16)27-24(31)18-7-5-13-30(14-18)26-28-22-21(15-33-23(22)25(32)29-26)20-8-4-3-6-17(20)2/h3-4,6,8,15-16,18-19,22-23,26,28H,5,7,9-14H2,1-2H3,(H,27,31)(H,29,32).
What are the key properties of 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?
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 has a molecular weight of 468.67 g/mol, XLogP of 3.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 75271126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).