N-[4-[[4-amino-5-[4-(azetidin-1-ylmethyl)-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride

C24H34ClF2N5O3S2 — CID 166635237

About N-[4-[[4-amino-5-[4-(azetidin-1-ylmethyl)-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride

N-[4-[[4-amino-5-[4-(azetidin-1-ylmethyl)-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride (PubChem CID 166635237) has the molecular formula C24H34ClF2N5O3S2 and a molecular weight of 578.15 g/mol. Its IUPAC name is N-[4-[[4-amino-5-[4-(azetidin-1-ylmethyl)-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride.

Molecular Properties

• Compound Name: N-[4-[[4-amino-5-[4-(azetidin-1-ylmethyl)-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride
• PubChem CID: 166635237
• Molecular Formula: C24H34ClF2N5O3S2
• Molecular Weight: 578.15 g/mol
• Exact Mass: 577.18
• IUPAC Name: N-[4-[[4-amino-5-[4-(azetidin-1-ylmethyl)-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride
• SMILES: CC(C)CS(=O)(=O)NC1CCC(Nc2nc(N)c(C(=O)c3c(F)cc(CN4CCC4)cc3F)s2)CC1.Cl
• InChI: InChI=1S/C24H33F2N5O3S2.ClH/c1-14(2)13-36(33,34)30-17-6-4-16(5-7-17)28-24-29-23(27)22(35-24)21(32)20-18(25)10-15(11-19(20)26)12-31-8-3-9-31;/h10-11,14,16-17,30H,3-9,12-13,27H2,1-2H3,(H,28,29);1H
• InChIKey: BTINIZRSCBFVFC-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 117.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.15
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-amino-5-[4-(azetidin-1-ylmethyl)-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride?

The IUPAC name of N-[4-[[4-amino-5-[4-(azetidin-1-ylmethyl)-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride (CID 166635237) is N-[4-[[4-amino-5-[4-(azetidin-1-ylmethyl)-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride.

What is the SMILES notation for N-[4-[[4-amino-5-[4-(azetidin-1-ylmethyl)-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride?

The canonical SMILES for N-[4-[[4-amino-5-[4-(azetidin-1-ylmethyl)-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride is CC(C)CS(=O)(=O)NC1CCC(Nc2nc(N)c(C(=O)c3c(F)cc(CN4CCC4)cc3F)s2)CC1.Cl.

What is the InChIKey of N-[4-[[4-amino-5-[4-(azetidin-1-ylmethyl)-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride?

The InChIKey is BTINIZRSCBFVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F2N5O3S2.ClH/c1-14(2)13-36(33,34)30-17-6-4-16(5-7-17)28-24-29-23(27)22(35-24)21(32)20-18(25)10-15(11-19(20)26)12-31-8-3-9-31;/h10-11,14,16-17,30H,3-9,12-13,27H2,1-2H3,(H,28,29);1H.

What are the key properties of N-[4-[[4-amino-5-[4-(azetidin-1-ylmethyl)-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride?

N-[4-[[4-amino-5-[4-(azetidin-1-ylmethyl)-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride has a molecular weight of 578.15 g/mol, XLogP of 4.16, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-amino-5-[4-(azetidin-1-ylmethyl)-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride is sourced from PubChem (CID 166635237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).