N-(2-hydroxyethyl)-1-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxamide

C23H28N4O3S — CID 167966811

IUPACN-(2-hydroxyethyl)-1-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxamide
SMILESCc1ccc(-c2c(C)sc3nc(CN4CCC(C(=O)NCCO)CC4)[nH]c(=O)c23)cc1
InChIInChI=1S/C23H28N4O3S/c1-14-3-5-16(6-4-14)19-15(2)31-23-20(19)22(30)25-18(26-23)13-27-10-7-17(8-11-27)21(29)24-9-12-28/h3-6,17,28H,7-13H2,1-2H3,(H,24,29)(H,25,26,30)
InChIKeyQROSBERHOQDMGZ-UHFFFAOYSA-N
MW440.57 g/mol
LogP2.59
Rot. Bonds6

About N-(2-hydroxyethyl)-1-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxamide

N-(2-hydroxyethyl)-1-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxamide (PubChem CID 167966811) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-1-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-1-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxamide
PubChem CID167966811
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC NameN-(2-hydroxyethyl)-1-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxamide
SMILESCc1ccc(-c2c(C)sc3nc(CN4CCC(C(=O)NCCO)CC4)[nH]c(=O)c23)cc1
InChIInChI=1S/C23H28N4O3S/c1-14-3-5-16(6-4-14)19-15(2)31-23-20(19)22(30)25-18(26-23)13-27-10-7-17(8-11-27)21(29)24-9-12-28/h3-6,17,28H,7-13H2,1-2H3,(H,24,29)(H,25,26,30)
InChIKeyQROSBERHOQDMGZ-UHFFFAOYSA-N
XLogP2.59
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-methyl-5-(4-methylphenyl)-2-[(4-phenylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 31338842
2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 30740137
2-[(4-hydroxypiperidin-1-yl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 60641650
2-[[bis(prop-2-enyl)amino]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 78822202
[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate
CID 9380882
2-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]-N-(4-methylcyclohexyl)acetamide
CID 9116227
5-(4-methylphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 46017861
2-[4-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]butyl]isoindole-1,3-dione
CID 30145042
1-benzoyl-N-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperidine-2-carboxamide
CID 131927568
5,6-dimethyl-2-[[4-(oxirane-2-carbonyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 154879749
1-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-N-pentylpiperidine-4-carboxamide
CID 55852662
N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
CID 56585989

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-1-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxamide?
The IUPAC name of N-(2-hydroxyethyl)-1-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxamide (CID 167966811) is N-(2-hydroxyethyl)-1-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-1-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-1-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxamide is Cc1ccc(-c2c(C)sc3nc(CN4CCC(C(=O)NCCO)CC4)[nH]c(=O)c23)cc1.
What is the InChIKey of N-(2-hydroxyethyl)-1-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxamide?
The InChIKey is QROSBERHOQDMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-14-3-5-16(6-4-14)19-15(2)31-23-20(19)22(30)25-18(26-23)13-27-10-7-17(8-11-27)21(29)24-9-12-28/h3-6,17,28H,7-13H2,1-2H3,(H,24,29)(H,25,26,30).
What are the key properties of N-(2-hydroxyethyl)-1-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxamide?
N-(2-hydroxyethyl)-1-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxamide has a molecular weight of 440.57 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-1-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 167966811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).