N-[(4-methoxyphenyl)methyl]-3-[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide

C25H30N4O5S — CID 92655949

IUPACN-[(4-methoxyphenyl)methyl]-3-[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide
SMILESCOc1ccc(CNC(=O)CCn2c(=O)c3sccc3n(CC(=O)N3CCCC[C@H]3C)c2=O)cc1
InChIInChI=1S/C25H30N4O5S/c1-17-5-3-4-12-27(17)22(31)16-29-20-11-14-35-23(20)24(32)28(25(29)33)13-10-21(30)26-15-18-6-8-19(34-2)9-7-18/h6-9,11,14,17H,3-5,10,12-13,15-16H2,1-2H3,(H,26,30)/t17-/m1/s1
InChIKeyVNKFNRFYLUGPLD-QGZVFWFLSA-N
MW498.61 g/mol
LogP2.34
Rot. Bonds8

About N-[(4-methoxyphenyl)methyl]-3-[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide

N-[(4-methoxyphenyl)methyl]-3-[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide (PubChem CID 92655949) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-3-[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-3-[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide
PubChem CID92655949
Molecular FormulaC25H30N4O5S
Molecular Weight498.61 g/mol
Exact Mass498.19
IUPAC NameN-[(4-methoxyphenyl)methyl]-3-[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide
SMILESCOc1ccc(CNC(=O)CCn2c(=O)c3sccc3n(CC(=O)N3CCCC[C@H]3C)c2=O)cc1
InChIInChI=1S/C25H30N4O5S/c1-17-5-3-4-12-27(17)22(31)16-29-20-11-14-35-23(20)24(32)28(25(29)33)13-10-21(30)26-15-18-6-8-19(34-2)9-7-18/h6-9,11,14,17H,3-5,10,12-13,15-16H2,1-2H3,(H,26,30)/t17-/m1/s1
InChIKeyVNKFNRFYLUGPLD-QGZVFWFLSA-N
XLogP2.34
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-(4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-3-yl)propanamide
CID 50844803
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
N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide
CID 46246440
N-[(4-methoxyphenyl)methyl]-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 8583381
4-[1-(2-amino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 15992023
2-(4-methoxyphenyl)-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 176781017
2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 46923188
N-[(4-methoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)propanamide
CID 109014498
N-(3-methoxyphenyl)-2-[3-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 15989128
4-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[(4-methoxyphenyl)methyl]butanamide
CID 20904640
N-[(4-methoxyphenyl)methyl]-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
CID 20904562

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-3-[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide?
The IUPAC name of 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) is N-[(4-methoxyphenyl)methyl]-3-[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-3-[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-3-[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide is COc1ccc(CNC(=O)CCn2c(=O)c3sccc3n(CC(=O)N3CCCC[C@H]3C)c2=O)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-3-[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide?
The InChIKey is VNKFNRFYLUGPLD-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-17-5-3-4-12-27(17)22(31)16-29-20-11-14-35-23(20)24(32)28(25(29)33)13-10-21(30)26-15-18-6-8-19(34-2)9-7-18/h6-9,11,14,17H,3-5,10,12-13,15-16H2,1-2H3,(H,26,30)/t17-/m1/s1.
What are the key properties of N-[(4-methoxyphenyl)methyl]-3-[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide?
N-[(4-methoxyphenyl)methyl]-3-[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide has a molecular weight of 498.61 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-3-[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide is sourced from PubChem (CID 92655949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).