N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

C23H32N4O3S2 — CID 16591115

About N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 16591115) has the molecular formula C23H32N4O3S2 and a molecular weight of 476.67 g/mol. Its IUPAC name is N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
• PubChem CID: 16591115
• Molecular Formula: C23H32N4O3S2
• Molecular Weight: 476.67 g/mol
• Exact Mass: 476.19
• IUPAC Name: N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
• SMILES: O=C(CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCC1(N2CCOCC2)CCCCC1
• InChI: InChI=1S/C23H32N4O3S2/c28-18(24-15-23(8-4-1-5-9-23)27-10-12-30-13-11-27)14-31-22-25-20(29)19-16-6-2-3-7-17(16)32-21(19)26-22/h1-15H2,(H,24,28)(H,25,26,29)
• InChIKey: LVWPWMPCZLUIJV-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.67
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?

The IUPAC name of N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 16591115) is N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is O=C(CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCC1(N2CCOCC2)CCCCC1.

What is the InChIKey of N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?

The InChIKey is LVWPWMPCZLUIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S2/c28-18(24-15-23(8-4-1-5-9-23)27-10-12-30-13-11-27)14-31-22-25-20(29)19-16-6-2-3-7-17(16)32-21(19)26-22/h1-15H2,(H,24,28)(H,25,26,29).

What are the key properties of N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?

N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 476.67 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 16591115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).