N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide

C26H29N5O2S — CID 46426933

About N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide

N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 46426933) has the molecular formula C26H29N5O2S and a molecular weight of 475.62 g/mol. Its IUPAC name is N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

• Compound Name: N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
• PubChem CID: 46426933
• Molecular Formula: C26H29N5O2S
• Molecular Weight: 475.62 g/mol
• Exact Mass: 475.20
• IUPAC Name: N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
• SMILES: Cc1nn(-c2ccccc2)cc1CCCNC(=O)CCn1cnc2sc3c(c2c1=O)CCCC3
• InChI: InChI=1S/C26H29N5O2S/c1-18-19(16-31(29-18)20-9-3-2-4-10-20)8-7-14-27-23(32)13-15-30-17-28-25-24(26(30)33)21-11-5-6-12-22(21)34-25/h2-4,9-10,16-17H,5-8,11-15H2,1H3,(H,27,32)
• InChIKey: NLJWLXINOIFGEH-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 81.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.62
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?

The IUPAC name of N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide (CID 46426933) is N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide.

What is the SMILES notation for N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?

The canonical SMILES for N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide is Cc1nn(-c2ccccc2)cc1CCCNC(=O)CCn1cnc2sc3c(c2c1=O)CCCC3.

What is the InChIKey of N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?

The InChIKey is NLJWLXINOIFGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2S/c1-18-19(16-31(29-18)20-9-3-2-4-10-20)8-7-14-27-23(32)13-15-30-17-28-25-24(26(30)33)21-11-5-6-12-22(21)34-25/h2-4,9-10,16-17H,5-8,11-15H2,1H3,(H,27,32).

What are the key properties of N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?

N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 475.62 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 46426933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).