6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-[4-[4-(dimethylamino)-2,2-difluorobutyl]-2,6-dimethoxyphenyl]sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine

C28H34F2N6O4S — CID 176965989

About 6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-[4-[4-(dimethylamino)-2,2-difluorobutyl]-2,6-dimethoxyphenyl]sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine

6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-[4-[4-(dimethylamino)-2,2-difluorobutyl]-2,6-dimethoxyphenyl]sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine (PubChem CID 176965989) has the molecular formula C28H34F2N6O4S and a molecular weight of 588.68 g/mol. Its IUPAC name is 6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-[4-[4-(dimethylamino)-2,2-difluorobutyl]-2,6-dimethoxyphenyl]sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine.

Molecular Properties

• Compound Name: 6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-[4-[4-(dimethylamino)-2,2-difluorobutyl]-2,6-dimethoxyphenyl]sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine
• PubChem CID: 176965989
• Molecular Formula: C28H34F2N6O4S
• Molecular Weight: 588.68 g/mol
• Exact Mass: 588.23
• IUPAC Name: 6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-[4-[4-(dimethylamino)-2,2-difluorobutyl]-2,6-dimethoxyphenyl]sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine
• SMILES: COc1cc2c(NSc3c(OC)cc(CC(F)(F)CCN(C)C)cc3OC)noc2cc1Nc1cc(C2CC2)[nH]n1
• InChI: InChI=1S/C28H34F2N6O4S/c1-36(2)9-8-28(29,30)15-16-10-23(38-4)26(24(11-16)39-5)41-35-27-18-12-22(37-3)20(13-21(18)40-34-27)31-25-14-19(32-33-25)17-6-7-17/h10-14,17H,6-9,15H2,1-5H3,(H,34,35)(H2,31,32,33)
• InChIKey: ZTMOMWDZYRZILD-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 109.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.68
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[4-[4-(dimethylamino)-2,2-difluorobutyl]-2,6-dimethoxyphenyl]sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine?

The IUPAC name of 6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-[4-[4-(dimethylamino)-2,2-difluorobutyl]-2,6-dimethoxyphenyl]sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine (CID 176965989) is 6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-[4-[4-(dimethylamino)-2,2-difluorobutyl]-2,6-dimethoxyphenyl]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-[4-[4-(dimethylamino)-2,2-difluorobutyl]-2,6-dimethoxyphenyl]sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine?

The canonical SMILES for 6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-[4-[4-(dimethylamino)-2,2-difluorobutyl]-2,6-dimethoxyphenyl]sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine is COc1cc2c(NSc3c(OC)cc(CC(F)(F)CCN(C)C)cc3OC)noc2cc1Nc1cc(C2CC2)[nH]n1.

What is the InChIKey of 6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-[4-[4-(dimethylamino)-2,2-difluorobutyl]-2,6-dimethoxyphenyl]sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine?

The InChIKey is ZTMOMWDZYRZILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N6O4S/c1-36(2)9-8-28(29,30)15-16-10-23(38-4)26(24(11-16)39-5)41-35-27-18-12-22(37-3)20(13-21(18)40-34-27)31-25-14-19(32-33-25)17-6-7-17/h10-14,17H,6-9,15H2,1-5H3,(H,34,35)(H2,31,32,33).

What are the key properties of 6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-[4-[4-(dimethylamino)-2,2-difluorobutyl]-2,6-dimethoxyphenyl]sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine?

6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-[4-[4-(dimethylamino)-2,2-difluorobutyl]-2,6-dimethoxyphenyl]sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine has a molecular weight of 588.68 g/mol, XLogP of 6.45, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-[4-[4-(dimethylamino)-2,2-difluorobutyl]-2,6-dimethoxyphenyl]sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine is sourced from PubChem (CID 176965989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).