4-[[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propan-2-ylcyclohexane-1-carboxamide

C25H36N4O4S — CID 42584674

IUPAC4-[[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(C)NC(=O)C1CCC(Cn2c(=O)c3sccc3n(CC(=O)N3CCCC[C@@H]3C)c2=O)CC1
InChIInChI=1S/C25H36N4O4S/c1-16(2)26-23(31)19-9-7-18(8-10-19)14-29-24(32)22-20(11-13-34-22)28(25(29)33)15-21(30)27-12-5-4-6-17(27)3/h11,13,16-19H,4-10,12,14-15H2,1-3H3,(H,26,31)/t17-,18?,19?/m0/s1
InChIKeySJMSQZVEAGIXMA-VIQWUECVSA-N
MW488.65 g/mol
LogP2.96
Rot. Bonds6

About 4-[[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propan-2-ylcyclohexane-1-carboxamide

4-[[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 42584674) has the molecular formula C25H36N4O4S and a molecular weight of 488.65 g/mol. Its IUPAC name is 4-[[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propan-2-ylcyclohexane-1-carboxamide
PubChem CID42584674
Molecular FormulaC25H36N4O4S
Molecular Weight488.65 g/mol
Exact Mass488.25
IUPAC Name4-[[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(C)NC(=O)C1CCC(Cn2c(=O)c3sccc3n(CC(=O)N3CCCC[C@@H]3C)c2=O)CC1
InChIInChI=1S/C25H36N4O4S/c1-16(2)26-23(31)19-9-7-18(8-10-19)14-29-24(32)22-20(11-13-34-22)28(25(29)33)15-21(30)27-12-5-4-6-17(27)3/h11,13,16-19H,4-10,12,14-15H2,1-3H3,(H,26,31)/t17-,18?,19?/m0/s1
InChIKeySJMSQZVEAGIXMA-VIQWUECVSA-N
XLogP2.96
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propan-2-ylcyclohexane-1-carboxamide with MolForge

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Related Compounds

4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propan-2-ylcyclohexane-1-carboxamide
CID 18592243
N-cyclopentyl-4-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide
CID 41146099
4-[[1-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide
CID 20952422
N-[(2-chlorophenyl)methyl]-6-[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 98192576
N-[(4-methoxyphenyl)methyl]-3-[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide
CID 92655949
4-[(2,4-dioxo-1-propylthieno[3,2-d]pyrimidin-3-yl)methyl]-N-propylcyclohexane-1-carboxamide
CID 46341744
N-methyl-4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide
CID 8721678
4-[[1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide
CID 18592307
4-[[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide
CID 46341724
4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide
CID 16875747
3-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 6486171
N-butyl-4-[[1-[(2-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide
CID 16813300

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propan-2-ylcyclohexane-1-carboxamide (CID 42584674) is 4-[[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propan-2-ylcyclohexane-1-carboxamide is CC(C)NC(=O)C1CCC(Cn2c(=O)c3sccc3n(CC(=O)N3CCCC[C@@H]3C)c2=O)CC1.
What is the InChIKey of 4-[[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is SJMSQZVEAGIXMA-VIQWUECVSA-N. The full InChI is InChI=1S/C25H36N4O4S/c1-16(2)26-23(31)19-9-7-18(8-10-19)14-29-24(32)22-20(11-13-34-22)28(25(29)33)15-21(30)27-12-5-4-6-17(27)3/h11,13,16-19H,4-10,12,14-15H2,1-3H3,(H,26,31)/t17-,18?,19?/m0/s1.
What are the key properties of 4-[[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propan-2-ylcyclohexane-1-carboxamide?
4-[[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 488.65 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 42584674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).