(Z)-1-[amino(ethyl)amino]-3-[1-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-difluoropropoxy]prop-1-en-2-amine

C24H32F2N4O4S — CID 135136888

About (Z)-1-[amino(ethyl)amino]-3-[1-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-difluoropropoxy]prop-1-en-2-amine

(Z)-1-[amino(ethyl)amino]-3-[1-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-difluoropropoxy]prop-1-en-2-amine (PubChem CID 135136888) has the molecular formula C24H32F2N4O4S and a molecular weight of 510.61 g/mol. Its IUPAC name is (Z)-1-[amino(ethyl)amino]-3-[1-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-difluoropropoxy]prop-1-en-2-amine.

Molecular Properties

• Compound Name: (Z)-1-[amino(ethyl)amino]-3-[1-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-difluoropropoxy]prop-1-en-2-amine
• PubChem CID: 135136888
• Molecular Formula: C24H32F2N4O4S
• Molecular Weight: 510.61 g/mol
• Exact Mass: 510.21
• IUPAC Name: (Z)-1-[amino(ethyl)amino]-3-[1-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-difluoropropoxy]prop-1-en-2-amine
• SMILES: CCN(N)/C=C(\N)COC(c1ccc(C)c(CN2CCOc3ccccc3S2(=O)=O)c1)C(C)(F)F
• InChI: InChI=1S/C24H32F2N4O4S/c1-4-29(28)15-20(27)16-34-23(24(3,25)26)18-10-9-17(2)19(13-18)14-30-11-12-33-21-7-5-6-8-22(21)35(30,31)32/h5-10,13,15,23H,4,11-12,14,16,27-28H2,1-3H3/b20-15-
• InChIKey: PSNOPHMUCQKYLM-HKWRFOASSA-N
• XLogP: 3.29
• TPSA: 111.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.61
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[amino(ethyl)amino]-3-[1-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-difluoropropoxy]prop-1-en-2-amine?

The IUPAC name of (Z)-1-[amino(ethyl)amino]-3-[1-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-difluoropropoxy]prop-1-en-2-amine (CID 135136888) is (Z)-1-[amino(ethyl)amino]-3-[1-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-difluoropropoxy]prop-1-en-2-amine.

What is the SMILES notation for (Z)-1-[amino(ethyl)amino]-3-[1-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-difluoropropoxy]prop-1-en-2-amine?

The canonical SMILES for (Z)-1-[amino(ethyl)amino]-3-[1-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-difluoropropoxy]prop-1-en-2-amine is CCN(N)/C=C(\N)COC(c1ccc(C)c(CN2CCOc3ccccc3S2(=O)=O)c1)C(C)(F)F.

What is the InChIKey of (Z)-1-[amino(ethyl)amino]-3-[1-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-difluoropropoxy]prop-1-en-2-amine?

The InChIKey is PSNOPHMUCQKYLM-HKWRFOASSA-N. The full InChI is InChI=1S/C24H32F2N4O4S/c1-4-29(28)15-20(27)16-34-23(24(3,25)26)18-10-9-17(2)19(13-18)14-30-11-12-33-21-7-5-6-8-22(21)35(30,31)32/h5-10,13,15,23H,4,11-12,14,16,27-28H2,1-3H3/b20-15-.

What are the key properties of (Z)-1-[amino(ethyl)amino]-3-[1-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-difluoropropoxy]prop-1-en-2-amine?

(Z)-1-[amino(ethyl)amino]-3-[1-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-difluoropropoxy]prop-1-en-2-amine has a molecular weight of 510.61 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[amino(ethyl)amino]-3-[1-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-difluoropropoxy]prop-1-en-2-amine is sourced from PubChem (CID 135136888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).