[6-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-5-methyl-3-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid

C23H28FN5O4S2 — CID 146426060

About [6-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-5-methyl-3-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid

[6-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-5-methyl-3-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid (PubChem CID 146426060) has the molecular formula C23H28FN5O4S2 and a molecular weight of 521.64 g/mol. Its IUPAC name is [6-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-5-methyl-3-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid.

Molecular Properties

• Compound Name: [6-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-5-methyl-3-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
• PubChem CID: 146426060
• Molecular Formula: C23H28FN5O4S2
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.16
• IUPAC Name: [6-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-5-methyl-3-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
• SMILES: Cc1cc(S(=O)(=O)N(C(=O)O)c2cscn2)cnc1NCc1c(F)cccc1CN(C)C(C)(C)C
• InChI: InChI=1S/C23H28FN5O4S2/c1-15-9-17(35(32,33)29(22(30)31)20-13-34-14-27-20)10-25-21(15)26-11-18-16(7-6-8-19(18)24)12-28(5)23(2,3)4/h6-10,13-14H,11-12H2,1-5H3,(H,25,26)(H,30,31)
• InChIKey: CXJVNJKZTCCWHB-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 115.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [6-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-5-methyl-3-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid?

The IUPAC name of [6-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-5-methyl-3-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid (CID 146426060) is [6-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-5-methyl-3-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid.

What is the SMILES notation for [6-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-5-methyl-3-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid?

The canonical SMILES for [6-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-5-methyl-3-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid is Cc1cc(S(=O)(=O)N(C(=O)O)c2cscn2)cnc1NCc1c(F)cccc1CN(C)C(C)(C)C.

What is the InChIKey of [6-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-5-methyl-3-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid?

The InChIKey is CXJVNJKZTCCWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O4S2/c1-15-9-17(35(32,33)29(22(30)31)20-13-34-14-27-20)10-25-21(15)26-11-18-16(7-6-8-19(18)24)12-28(5)23(2,3)4/h6-10,13-14H,11-12H2,1-5H3,(H,25,26)(H,30,31).

What are the key properties of [6-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-5-methyl-3-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid?

[6-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-5-methyl-3-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid has a molecular weight of 521.64 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-5-methyl-3-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid is sourced from PubChem (CID 146426060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).