1-[4-[2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)benzenecarbothioyl]-3-(difluoromethyl)piperazin-1-yl]prop-2-en-1-one

C25H21ClF3N3O2S — CID 142388240

About 1-[4-[2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)benzenecarbothioyl]-3-(difluoromethyl)piperazin-1-yl]prop-2-en-1-one

1-[4-[2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)benzenecarbothioyl]-3-(difluoromethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 142388240) has the molecular formula C25H21ClF3N3O2S and a molecular weight of 519.98 g/mol. Its IUPAC name is 1-[4-[2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)benzenecarbothioyl]-3-(difluoromethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)benzenecarbothioyl]-3-(difluoromethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 142388240
• Molecular Formula: C25H21ClF3N3O2S
• Molecular Weight: 519.98 g/mol
• Exact Mass: 519.10
• IUPAC Name: 1-[4-[2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)benzenecarbothioyl]-3-(difluoromethyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(C(=S)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2N)C(C(F)F)C1
• InChI: InChI=1S/C25H21ClF3N3O2S/c1-2-20(34)31-7-8-32(19(12-31)24(28)29)25(35)17-11-18(26)21(22(27)23(17)30)16-10-14(33)9-13-5-3-4-6-15(13)16/h2-6,9-11,19,24,33H,1,7-8,12,30H2
• InChIKey: UTMDOGKMEWGCIP-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 69.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.98
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)benzenecarbothioyl]-3-(difluoromethyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)benzenecarbothioyl]-3-(difluoromethyl)piperazin-1-yl]prop-2-en-1-one (CID 142388240) is 1-[4-[2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)benzenecarbothioyl]-3-(difluoromethyl)piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)benzenecarbothioyl]-3-(difluoromethyl)piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)benzenecarbothioyl]-3-(difluoromethyl)piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C(=S)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2N)C(C(F)F)C1.

What is the InChIKey of 1-[4-[2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)benzenecarbothioyl]-3-(difluoromethyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is UTMDOGKMEWGCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N3O2S/c1-2-20(34)31-7-8-32(19(12-31)24(28)29)25(35)17-11-18(26)21(22(27)23(17)30)16-10-14(33)9-13-5-3-4-6-15(13)16/h2-6,9-11,19,24,33H,1,7-8,12,30H2.

What are the key properties of 1-[4-[2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)benzenecarbothioyl]-3-(difluoromethyl)piperazin-1-yl]prop-2-en-1-one?

1-[4-[2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)benzenecarbothioyl]-3-(difluoromethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 519.98 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)benzenecarbothioyl]-3-(difluoromethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 142388240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).