N-[4-[4-(2-cyclohexyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]acetamide

C29H37N5O3S2 — CID 42800041

About N-[4-[4-(2-cyclohexyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]acetamide

N-[4-[4-(2-cyclohexyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]acetamide (PubChem CID 42800041) has the molecular formula C29H37N5O3S2 and a molecular weight of 567.78 g/mol. Its IUPAC name is N-[4-[4-(2-cyclohexyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[4-(2-cyclohexyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]acetamide
• PubChem CID: 42800041
• Molecular Formula: C29H37N5O3S2
• Molecular Weight: 567.78 g/mol
• Exact Mass: 567.23
• IUPAC Name: N-[4-[4-(2-cyclohexyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]acetamide
• SMILES: CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nc(C4CCCCC4)nc4sc5c(c34)CCC(C)C5)CC2)cc1
• InChI: InChI=1S/C29H37N5O3S2/c1-19-8-13-24-25(18-19)38-29-26(24)28(31-27(32-29)21-6-4-3-5-7-21)33-14-16-34(17-15-33)39(36,37)23-11-9-22(10-12-23)30-20(2)35/h9-12,19,21H,3-8,13-18H2,1-2H3,(H,30,35)
• InChIKey: ZLMKLSGMCRPNCM-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.78
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-cyclohexyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]acetamide?

The IUPAC name of N-[4-[4-(2-cyclohexyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]acetamide (CID 42800041) is N-[4-[4-(2-cyclohexyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]acetamide.

What is the SMILES notation for N-[4-[4-(2-cyclohexyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]acetamide?

The canonical SMILES for N-[4-[4-(2-cyclohexyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nc(C4CCCCC4)nc4sc5c(c34)CCC(C)C5)CC2)cc1.

What is the InChIKey of N-[4-[4-(2-cyclohexyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]acetamide?

The InChIKey is ZLMKLSGMCRPNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O3S2/c1-19-8-13-24-25(18-19)38-29-26(24)28(31-27(32-29)21-6-4-3-5-7-21)33-14-16-34(17-15-33)39(36,37)23-11-9-22(10-12-23)30-20(2)35/h9-12,19,21H,3-8,13-18H2,1-2H3,(H,30,35).

What are the key properties of N-[4-[4-(2-cyclohexyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]acetamide?

N-[4-[4-(2-cyclohexyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]acetamide has a molecular weight of 567.78 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(2-cyclohexyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 42800041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).