2-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride

C20H29ClN4O2S — CID 119423523

About 2-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride

2-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride (PubChem CID 119423523) has the molecular formula C20H29ClN4O2S and a molecular weight of 425.00 g/mol. Its IUPAC name is 2-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride.

Molecular Properties

• Compound Name: 2-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride
• PubChem CID: 119423523
• Molecular Formula: C20H29ClN4O2S
• Molecular Weight: 425.00 g/mol
• Exact Mass: 424.17
• IUPAC Name: 2-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride
• SMILES: CC1CCc2c(sc3nc(CCC(=O)N4CCC(CN)CC4)[nH]c(=O)c23)C1.Cl
• InChI: InChI=1S/C20H28N4O2S.ClH/c1-12-2-3-14-15(10-12)27-20-18(14)19(26)22-16(23-20)4-5-17(25)24-8-6-13(11-21)7-9-24;/h12-13H,2-11,21H2,1H3,(H,22,23,26);1H
• InChIKey: ALVKFHKLHPDCIH-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 92.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.00
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride?

The IUPAC name of 2-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride (CID 119423523) is 2-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride.

What is the SMILES notation for 2-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride?

The canonical SMILES for 2-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride is CC1CCc2c(sc3nc(CCC(=O)N4CCC(CN)CC4)[nH]c(=O)c23)C1.Cl.

What is the InChIKey of 2-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride?

The InChIKey is ALVKFHKLHPDCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S.ClH/c1-12-2-3-14-15(10-12)27-20-18(14)19(26)22-16(23-20)4-5-17(25)24-8-6-13(11-21)7-9-24;/h12-13H,2-11,21H2,1H3,(H,22,23,26);1H.

What are the key properties of 2-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride?

2-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride has a molecular weight of 425.00 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride is sourced from PubChem (CID 119423523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).