N-[4-(4-cyclopropylpiperazin-1-yl)-3-methylphenyl]-7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-1,3-benzoxazol-2-amine

C32H35F2N5O3S — CID 59144252

About N-[4-(4-cyclopropylpiperazin-1-yl)-3-methylphenyl]-7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-1,3-benzoxazol-2-amine

N-[4-(4-cyclopropylpiperazin-1-yl)-3-methylphenyl]-7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-1,3-benzoxazol-2-amine (PubChem CID 59144252) has the molecular formula C32H35F2N5O3S and a molecular weight of 607.73 g/mol. Its IUPAC name is N-[4-(4-cyclopropylpiperazin-1-yl)-3-methylphenyl]-7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-1,3-benzoxazol-2-amine.

Molecular Properties

• Compound Name: N-[4-(4-cyclopropylpiperazin-1-yl)-3-methylphenyl]-7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-1,3-benzoxazol-2-amine
• PubChem CID: 59144252
• Molecular Formula: C32H35F2N5O3S
• Molecular Weight: 607.73 g/mol
• Exact Mass: 607.24
• IUPAC Name: N-[4-(4-cyclopropylpiperazin-1-yl)-3-methylphenyl]-7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-1,3-benzoxazol-2-amine
• SMILES: Cc1cc(Nc2nc3cccc(-c4cc(F)c(CN5CCS(=O)(=O)CC5)c(F)c4)c3o2)ccc1N1CCN(C2CC2)CC1
• InChI: InChI=1S/C32H35F2N5O3S/c1-21-17-23(5-8-30(21)39-11-9-38(10-12-39)24-6-7-24)35-32-36-29-4-2-3-25(31(29)42-32)22-18-27(33)26(28(34)19-22)20-37-13-15-43(40,41)16-14-37/h2-5,8,17-19,24H,6-7,9-16,20H2,1H3,(H,35,36)
• InChIKey: FTGCQLDIPMUPCU-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 81.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.73
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyclopropylpiperazin-1-yl)-3-methylphenyl]-7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-1,3-benzoxazol-2-amine?

The IUPAC name of N-[4-(4-cyclopropylpiperazin-1-yl)-3-methylphenyl]-7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-1,3-benzoxazol-2-amine (CID 59144252) is N-[4-(4-cyclopropylpiperazin-1-yl)-3-methylphenyl]-7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-1,3-benzoxazol-2-amine.

What is the SMILES notation for N-[4-(4-cyclopropylpiperazin-1-yl)-3-methylphenyl]-7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-1,3-benzoxazol-2-amine?

The canonical SMILES for N-[4-(4-cyclopropylpiperazin-1-yl)-3-methylphenyl]-7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-1,3-benzoxazol-2-amine is Cc1cc(Nc2nc3cccc(-c4cc(F)c(CN5CCS(=O)(=O)CC5)c(F)c4)c3o2)ccc1N1CCN(C2CC2)CC1.

What is the InChIKey of N-[4-(4-cyclopropylpiperazin-1-yl)-3-methylphenyl]-7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-1,3-benzoxazol-2-amine?

The InChIKey is FTGCQLDIPMUPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F2N5O3S/c1-21-17-23(5-8-30(21)39-11-9-38(10-12-39)24-6-7-24)35-32-36-29-4-2-3-25(31(29)42-32)22-18-27(33)26(28(34)19-22)20-37-13-15-43(40,41)16-14-37/h2-5,8,17-19,24H,6-7,9-16,20H2,1H3,(H,35,36).

What are the key properties of N-[4-(4-cyclopropylpiperazin-1-yl)-3-methylphenyl]-7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-1,3-benzoxazol-2-amine?

N-[4-(4-cyclopropylpiperazin-1-yl)-3-methylphenyl]-7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-1,3-benzoxazol-2-amine has a molecular weight of 607.73 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-cyclopropylpiperazin-1-yl)-3-methylphenyl]-7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 59144252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).