N-[4-[[4-amino-5-[2,6-difluoro-4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride

C26H39ClF2N6O3S2 — CID 166631698

IUPACN-[4-[[4-amino-5-[2,6-difluoro-4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride
SMILESCC(C)CS(=O)(=O)NC1CCC(Nc2nc(N)c(C(=O)c3c(F)cc(CN4CCN(C)CC4)cc3F)s2)CC1.Cl
InChIInChI=1S/C26H38F2N6O3S2.ClH/c1-16(2)15-39(36,37)32-19-6-4-18(5-7-19)30-26-31-25(29)24(38-26)23(35)22-20(27)12-17(13-21(22)28)14-34-10-8-33(3)9-11-34;/h12-13,16,18-19,32H,4-11,14-15,29H2,1-3H3,(H,30,31);1H
InChIKeyOPQAKFHAWMEICI-UHFFFAOYSA-N
MW621.22 g/mol
LogP3.70
Rot. Bonds10

About N-[4-[[4-amino-5-[2,6-difluoro-4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride

N-[4-[[4-amino-5-[2,6-difluoro-4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride (PubChem CID 166631698) has the molecular formula C26H39ClF2N6O3S2 and a molecular weight of 621.22 g/mol. Its IUPAC name is N-[4-[[4-amino-5-[2,6-difluoro-4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[[4-amino-5-[2,6-difluoro-4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride
PubChem CID166631698
Molecular FormulaC26H39ClF2N6O3S2
Molecular Weight621.22 g/mol
Exact Mass620.22
IUPAC NameN-[4-[[4-amino-5-[2,6-difluoro-4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride
SMILESCC(C)CS(=O)(=O)NC1CCC(Nc2nc(N)c(C(=O)c3c(F)cc(CN4CCN(C)CC4)cc3F)s2)CC1.Cl
InChIInChI=1S/C26H38F2N6O3S2.ClH/c1-16(2)15-39(36,37)32-19-6-4-18(5-7-19)30-26-31-25(29)24(38-26)23(35)22-20(27)12-17(13-21(22)28)14-34-10-8-33(3)9-11-34;/h12-13,16,18-19,32H,4-11,14-15,29H2,1-3H3,(H,30,31);1H
InChIKeyOPQAKFHAWMEICI-UHFFFAOYSA-N
XLogP3.70
TPSA120.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.22
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[4-[[4-amino-5-[2,6-difluoro-4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-amino-5-[2,6-difluoro-4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride?
The IUPAC name of N-[4-[[4-amino-5-[2,6-difluoro-4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride (CID 166631698) is N-[4-[[4-amino-5-[2,6-difluoro-4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride.
What is the SMILES notation for N-[4-[[4-amino-5-[2,6-difluoro-4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride?
The canonical SMILES for N-[4-[[4-amino-5-[2,6-difluoro-4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-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(CN4CCN(C)CC4)cc3F)s2)CC1.Cl.
What is the InChIKey of N-[4-[[4-amino-5-[2,6-difluoro-4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride?
The InChIKey is OPQAKFHAWMEICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38F2N6O3S2.ClH/c1-16(2)15-39(36,37)32-19-6-4-18(5-7-19)30-26-31-25(29)24(38-26)23(35)22-20(27)12-17(13-21(22)28)14-34-10-8-33(3)9-11-34;/h12-13,16,18-19,32H,4-11,14-15,29H2,1-3H3,(H,30,31);1H.
What are the key properties of N-[4-[[4-amino-5-[2,6-difluoro-4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride?
N-[4-[[4-amino-5-[2,6-difluoro-4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride has a molecular weight of 621.22 g/mol, XLogP of 3.70, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-amino-5-[2,6-difluoro-4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride is sourced from PubChem (CID 166631698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).