6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(3,5-difluoro-2,6-dimethoxyphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(4-fluoro-3-methoxynaphthalen-2-yl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine

C47H43F3N10O7S2 — CID 176965926

About 6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(3,5-difluoro-2,6-dimethoxyphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(4-fluoro-3-methoxynaphthalen-2-yl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine

6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(3,5-difluoro-2,6-dimethoxyphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(4-fluoro-3-methoxynaphthalen-2-yl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine (PubChem CID 176965926) has the molecular formula C47H43F3N10O7S2 and a molecular weight of 981.05 g/mol. Its IUPAC name is 6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(3,5-difluoro-2,6-dimethoxyphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(4-fluoro-3-methoxynaphthalen-2-yl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine.

Molecular Properties

• Compound Name: 6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(3,5-difluoro-2,6-dimethoxyphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(4-fluoro-3-methoxynaphthalen-2-yl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine
• PubChem CID: 176965926
• Molecular Formula: C47H43F3N10O7S2
• Molecular Weight: 981.05 g/mol
• Exact Mass: 980.27
• IUPAC Name: 6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(3,5-difluoro-2,6-dimethoxyphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(4-fluoro-3-methoxynaphthalen-2-yl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine
• SMILES: COc1cc2c(NSc3c(OC)c(F)cc(F)c3OC)noc2cc1Nc1cc(C2CC2)[nH]n1.COc1cc2c(NSc3cc4ccccc4c(F)c3OC)noc2cc1Nc1cc(C2CC2)[nH]n1
• InChI: InChI=1S/C25H22FN5O3S.C22H21F2N5O4S/c1-32-20-10-16-19(11-18(20)27-22-12-17(28-29-22)13-7-8-13)34-30-25(16)31-35-21-9-14-5-3-4-6-15(14)23(26)24(21)33-2;1-30-17-6-11-16(8-15(17)25-18-9-14(26-27-18)10-4-5-10)33-28-22(11)29-34-21-19(31-2)12(23)7-13(24)20(21)32-3/h3-6,9-13H,7-8H2,1-2H3,(H,30,31)(H2,27,28,29);6-10H,4-5H2,1-3H3,(H,28,29)(H2,25,26,27)
• InChIKey: GINNPTKSENQQJU-UHFFFAOYSA-N
• XLogP: 12.20
• TPSA: 203.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	981.05
LogP ≤ 5	12.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(3,5-difluoro-2,6-dimethoxyphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(4-fluoro-3-methoxynaphthalen-2-yl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine?

The IUPAC name of 6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(3,5-difluoro-2,6-dimethoxyphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(4-fluoro-3-methoxynaphthalen-2-yl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine (CID 176965926) is 6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(3,5-difluoro-2,6-dimethoxyphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(4-fluoro-3-methoxynaphthalen-2-yl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine.

What is the SMILES notation for 6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(3,5-difluoro-2,6-dimethoxyphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(4-fluoro-3-methoxynaphthalen-2-yl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine?

The canonical SMILES for 6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(3,5-difluoro-2,6-dimethoxyphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(4-fluoro-3-methoxynaphthalen-2-yl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine is COc1cc2c(NSc3c(OC)c(F)cc(F)c3OC)noc2cc1Nc1cc(C2CC2)[nH]n1.COc1cc2c(NSc3cc4ccccc4c(F)c3OC)noc2cc1Nc1cc(C2CC2)[nH]n1.

What is the InChIKey of 6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(3,5-difluoro-2,6-dimethoxyphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(4-fluoro-3-methoxynaphthalen-2-yl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine?

The InChIKey is GINNPTKSENQQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O3S.C22H21F2N5O4S/c1-32-20-10-16-19(11-18(20)27-22-12-17(28-29-22)13-7-8-13)34-30-25(16)31-35-21-9-14-5-3-4-6-15(14)23(26)24(21)33-2;1-30-17-6-11-16(8-15(17)25-18-9-14(26-27-18)10-4-5-10)33-28-22(11)29-34-21-19(31-2)12(23)7-13(24)20(21)32-3/h3-6,9-13H,7-8H2,1-2H3,(H,30,31)(H2,27,28,29);6-10H,4-5H2,1-3H3,(H,28,29)(H2,25,26,27).

What are the key properties of 6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(3,5-difluoro-2,6-dimethoxyphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(4-fluoro-3-methoxynaphthalen-2-yl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine?

6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(3,5-difluoro-2,6-dimethoxyphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(4-fluoro-3-methoxynaphthalen-2-yl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine has a molecular weight of 981.05 g/mol, XLogP of 12.20, 17 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(3,5-difluoro-2,6-dimethoxyphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(4-fluoro-3-methoxynaphthalen-2-yl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine is sourced from PubChem (CID 176965926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).