N-[4-[[4-amino-5-[4-[(dimethylamino)methyl]-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide

C23H33F2N5O3S2 — CID 122480004

IUPACN-[4-[[4-amino-5-[4-[(dimethylamino)methyl]-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide
SMILESCC(C)CS(=O)(=O)NC1CCC(Nc2nc(N)c(C(=O)c3c(F)cc(CN(C)C)cc3F)s2)CC1
InChIInChI=1S/C23H33F2N5O3S2/c1-13(2)12-35(32,33)29-16-7-5-15(6-8-16)27-23-28-22(26)21(34-23)20(31)19-17(24)9-14(10-18(19)25)11-30(3)4/h9-10,13,15-16,29H,5-8,11-12,26H2,1-4H3,(H,27,28)
InChIKeyRPIZNCDXFXBQNR-UHFFFAOYSA-N
MW529.68 g/mol
LogP3.59
Rot. Bonds10

About N-[4-[[4-amino-5-[4-[(dimethylamino)methyl]-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide

N-[4-[[4-amino-5-[4-[(dimethylamino)methyl]-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide (PubChem CID 122480004) has the molecular formula C23H33F2N5O3S2 and a molecular weight of 529.68 g/mol. Its IUPAC name is N-[4-[[4-amino-5-[4-[(dimethylamino)methyl]-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-[[4-amino-5-[4-[(dimethylamino)methyl]-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide
PubChem CID122480004
Molecular FormulaC23H33F2N5O3S2
Molecular Weight529.68 g/mol
Exact Mass529.20
IUPAC NameN-[4-[[4-amino-5-[4-[(dimethylamino)methyl]-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide
SMILESCC(C)CS(=O)(=O)NC1CCC(Nc2nc(N)c(C(=O)c3c(F)cc(CN(C)C)cc3F)s2)CC1
InChIInChI=1S/C23H33F2N5O3S2/c1-13(2)12-35(32,33)29-16-7-5-15(6-8-16)27-23-28-22(26)21(34-23)20(31)19-17(24)9-14(10-18(19)25)11-30(3)4/h9-10,13,15-16,29H,5-8,11-12,26H2,1-4H3,(H,27,28)
InChIKeyRPIZNCDXFXBQNR-UHFFFAOYSA-N
XLogP3.59
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.68
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-amino-5-[4-[(dimethylamino)methyl]-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide?
The IUPAC name of N-[4-[[4-amino-5-[4-[(dimethylamino)methyl]-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide (CID 122480004) is N-[4-[[4-amino-5-[4-[(dimethylamino)methyl]-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide.
What is the SMILES notation for N-[4-[[4-amino-5-[4-[(dimethylamino)methyl]-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide?
The canonical SMILES for N-[4-[[4-amino-5-[4-[(dimethylamino)methyl]-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide is CC(C)CS(=O)(=O)NC1CCC(Nc2nc(N)c(C(=O)c3c(F)cc(CN(C)C)cc3F)s2)CC1.
What is the InChIKey of N-[4-[[4-amino-5-[4-[(dimethylamino)methyl]-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide?
The InChIKey is RPIZNCDXFXBQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F2N5O3S2/c1-13(2)12-35(32,33)29-16-7-5-15(6-8-16)27-23-28-22(26)21(34-23)20(31)19-17(24)9-14(10-18(19)25)11-30(3)4/h9-10,13,15-16,29H,5-8,11-12,26H2,1-4H3,(H,27,28).
What are the key properties of N-[4-[[4-amino-5-[4-[(dimethylamino)methyl]-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide?
N-[4-[[4-amino-5-[4-[(dimethylamino)methyl]-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide has a molecular weight of 529.68 g/mol, XLogP of 3.59, 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-[(dimethylamino)methyl]-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide is sourced from PubChem (CID 122480004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).