N-[[1-[[4-cyclopropyloxy-3-[(2-methylphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]prop-2-ynamide

C25H23N5O5S — CID 170148585

About N-[[1-[[4-cyclopropyloxy-3-[(2-methylphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]prop-2-ynamide

N-[[1-[[4-cyclopropyloxy-3-[(2-methylphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]prop-2-ynamide (PubChem CID 170148585) has the molecular formula C25H23N5O5S and a molecular weight of 505.56 g/mol. Its IUPAC name is N-[[1-[[4-cyclopropyloxy-3-[(2-methylphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]prop-2-ynamide.

Molecular Properties

• Compound Name: N-[[1-[[4-cyclopropyloxy-3-[(2-methylphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]prop-2-ynamide
• PubChem CID: 170148585
• Molecular Formula: C25H23N5O5S
• Molecular Weight: 505.56 g/mol
• Exact Mass: 505.14
• IUPAC Name: N-[[1-[[4-cyclopropyloxy-3-[(2-methylphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]prop-2-ynamide
• SMILES: C#CC(=O)NCc1cnn(Cc2cc(OC3CC3)c3c(NS(=O)(=O)c4ccccc4C)noc3c2)c1
• InChI: InChI=1S/C25H23N5O5S/c1-3-23(31)26-12-18-13-27-30(15-18)14-17-10-20(34-19-8-9-19)24-21(11-17)35-28-25(24)29-36(32,33)22-7-5-4-6-16(22)2/h1,4-7,10-11,13,15,19H,8-9,12,14H2,2H3,(H,26,31)(H,28,29)
• InChIKey: IKRQBLCTBZNLNW-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 128.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.56
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[1-[[4-cyclopropyloxy-3-[(2-methylphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]prop-2-ynamide?

The IUPAC name of N-[[1-[[4-cyclopropyloxy-3-[(2-methylphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]prop-2-ynamide (CID 170148585) is N-[[1-[[4-cyclopropyloxy-3-[(2-methylphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]prop-2-ynamide.

What is the SMILES notation for N-[[1-[[4-cyclopropyloxy-3-[(2-methylphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]prop-2-ynamide?

The canonical SMILES for N-[[1-[[4-cyclopropyloxy-3-[(2-methylphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]prop-2-ynamide is C#CC(=O)NCc1cnn(Cc2cc(OC3CC3)c3c(NS(=O)(=O)c4ccccc4C)noc3c2)c1.

What is the InChIKey of N-[[1-[[4-cyclopropyloxy-3-[(2-methylphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]prop-2-ynamide?

The InChIKey is IKRQBLCTBZNLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O5S/c1-3-23(31)26-12-18-13-27-30(15-18)14-17-10-20(34-19-8-9-19)24-21(11-17)35-28-25(24)29-36(32,33)22-7-5-4-6-16(22)2/h1,4-7,10-11,13,15,19H,8-9,12,14H2,2H3,(H,26,31)(H,28,29).

What are the key properties of N-[[1-[[4-cyclopropyloxy-3-[(2-methylphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]prop-2-ynamide?

N-[[1-[[4-cyclopropyloxy-3-[(2-methylphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]prop-2-ynamide has a molecular weight of 505.56 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[[4-cyclopropyloxy-3-[(2-methylphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]prop-2-ynamide is sourced from PubChem (CID 170148585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).