3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]propanamide;hydrochloride

C19H29ClN4O3S — CID 120891473

IUPAC3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]propanamide;hydrochloride
SMILESCOCC1(CNC(=O)CCn2cnc3sc(C)c(C)c3c2=O)CCNCC1.Cl
InChIInChI=1S/C19H28N4O3S.ClH/c1-13-14(2)27-17-16(13)18(25)23(12-22-17)9-4-15(24)21-10-19(11-26-3)5-7-20-8-6-19;/h12,20H,4-11H2,1-3H3,(H,21,24);1H
InChIKeyAAXXSBMZEBXIIH-UHFFFAOYSA-N
MW428.99 g/mol
LogP2.02
Rot. Bonds7

About 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]propanamide;hydrochloride

3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]propanamide;hydrochloride (PubChem CID 120891473) has the molecular formula C19H29ClN4O3S and a molecular weight of 428.99 g/mol. Its IUPAC name is 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]propanamide;hydrochloride.

Molecular Properties

Compound Name3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]propanamide;hydrochloride
PubChem CID120891473
Molecular FormulaC19H29ClN4O3S
Molecular Weight428.99 g/mol
Exact Mass428.16
IUPAC Name3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]propanamide;hydrochloride
SMILESCOCC1(CNC(=O)CCn2cnc3sc(C)c(C)c3c2=O)CCNCC1.Cl
InChIInChI=1S/C19H28N4O3S.ClH/c1-13-14(2)27-17-16(13)18(25)23(12-22-17)9-4-15(24)21-10-19(11-26-3)5-7-20-8-6-19;/h12,20H,4-11H2,1-3H3,(H,21,24);1H
InChIKeyAAXXSBMZEBXIIH-UHFFFAOYSA-N
XLogP2.02
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.99
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoic acid
CID 39164695
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanehydrazide
CID 60713001
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[(1S,2R)-2-methylcyclopropyl]methyl]propanamide
CID 39603363
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 17468783
N-cyclopropyl-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 18150899
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[2-oxo-2-(propylamino)ethyl]propanamide
CID 18162909
3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 1093547
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(pyridin-4-ylmethyl)propanamide
CID 18148555
N-[3-(cyclopropylmethoxy)propyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 18168926
N'-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]cyclopropanecarbohydrazide
CID 36706486
N-[[4-(dimethylamino)phenyl]methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 18148852
N-(3-cyclohexyloxypropyl)-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 18149025

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]propanamide;hydrochloride?
The IUPAC name of 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]propanamide;hydrochloride (CID 120891473) is 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]propanamide;hydrochloride.
What is the SMILES notation for 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]propanamide;hydrochloride?
The canonical SMILES for 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]propanamide;hydrochloride is COCC1(CNC(=O)CCn2cnc3sc(C)c(C)c3c2=O)CCNCC1.Cl.
What is the InChIKey of 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]propanamide;hydrochloride?
The InChIKey is AAXXSBMZEBXIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3S.ClH/c1-13-14(2)27-17-16(13)18(25)23(12-22-17)9-4-15(24)21-10-19(11-26-3)5-7-20-8-6-19;/h12,20H,4-11H2,1-3H3,(H,21,24);1H.
What are the key properties of 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]propanamide;hydrochloride?
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]propanamide;hydrochloride has a molecular weight of 428.99 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]propanamide;hydrochloride is sourced from PubChem (CID 120891473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).