6-N-[3-cyclopropyl-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]-3-N-(2,6-dimethoxy-4-pyridin-3-ylphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine

C35H34N6O5S — CID 176965881

About 6-N-[3-cyclopropyl-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]-3-N-(2,6-dimethoxy-4-pyridin-3-ylphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine

6-N-[3-cyclopropyl-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]-3-N-(2,6-dimethoxy-4-pyridin-3-ylphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine (PubChem CID 176965881) has the molecular formula C35H34N6O5S and a molecular weight of 650.76 g/mol. Its IUPAC name is 6-N-[3-cyclopropyl-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]-3-N-(2,6-dimethoxy-4-pyridin-3-ylphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine.

Molecular Properties

• Compound Name: 6-N-[3-cyclopropyl-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]-3-N-(2,6-dimethoxy-4-pyridin-3-ylphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine
• PubChem CID: 176965881
• Molecular Formula: C35H34N6O5S
• Molecular Weight: 650.76 g/mol
• Exact Mass: 650.23
• IUPAC Name: 6-N-[3-cyclopropyl-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]-3-N-(2,6-dimethoxy-4-pyridin-3-ylphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine
• SMILES: COc1ccc(Cn2nc(C3CC3)cc2Nc2cc3onc(NSc4c(OC)cc(-c5cccnc5)cc4OC)c3cc2OC)cc1
• InChI: InChI=1S/C35H34N6O5S/c1-42-25-11-7-21(8-12-25)20-41-33(18-27(38-41)22-9-10-22)37-28-17-29-26(16-30(28)43-2)35(39-46-29)40-47-34-31(44-3)14-24(15-32(34)45-4)23-6-5-13-36-19-23/h5-8,11-19,22,37H,9-10,20H2,1-4H3,(H,39,40)
• InChIKey: RTUZTHPHJAXTDX-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 117.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	650.76
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-N-[3-cyclopropyl-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]-3-N-(2,6-dimethoxy-4-pyridin-3-ylphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine?

The IUPAC name of 6-N-[3-cyclopropyl-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]-3-N-(2,6-dimethoxy-4-pyridin-3-ylphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine (CID 176965881) is 6-N-[3-cyclopropyl-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]-3-N-(2,6-dimethoxy-4-pyridin-3-ylphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine.

What is the SMILES notation for 6-N-[3-cyclopropyl-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]-3-N-(2,6-dimethoxy-4-pyridin-3-ylphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine?

The canonical SMILES for 6-N-[3-cyclopropyl-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]-3-N-(2,6-dimethoxy-4-pyridin-3-ylphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine is COc1ccc(Cn2nc(C3CC3)cc2Nc2cc3onc(NSc4c(OC)cc(-c5cccnc5)cc4OC)c3cc2OC)cc1.

What is the InChIKey of 6-N-[3-cyclopropyl-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]-3-N-(2,6-dimethoxy-4-pyridin-3-ylphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine?

The InChIKey is RTUZTHPHJAXTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N6O5S/c1-42-25-11-7-21(8-12-25)20-41-33(18-27(38-41)22-9-10-22)37-28-17-29-26(16-30(28)43-2)35(39-46-29)40-47-34-31(44-3)14-24(15-32(34)45-4)23-6-5-13-36-19-23/h5-8,11-19,22,37H,9-10,20H2,1-4H3,(H,39,40).

What are the key properties of 6-N-[3-cyclopropyl-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]-3-N-(2,6-dimethoxy-4-pyridin-3-ylphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine?

6-N-[3-cyclopropyl-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]-3-N-(2,6-dimethoxy-4-pyridin-3-ylphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine has a molecular weight of 650.76 g/mol, XLogP of 7.91, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[3-cyclopropyl-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]-3-N-(2,6-dimethoxy-4-pyridin-3-ylphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine is sourced from PubChem (CID 176965881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).