N-[4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide

C20H27FN4O3S2 — CID 122480164

IUPACN-[4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide
SMILESCC(C)CS(=O)(=O)NC1CCC(Nc2nc(N)c(C(=O)c3cccc(F)c3)s2)CC1
InChIInChI=1S/C20H27FN4O3S2/c1-12(2)11-30(27,28)25-16-8-6-15(7-9-16)23-20-24-19(22)18(29-20)17(26)13-4-3-5-14(21)10-13/h3-5,10,12,15-16,25H,6-9,11,22H2,1-2H3,(H,23,24)
InChIKeyGEEJBSHFJYCOHE-UHFFFAOYSA-N
MW454.59 g/mol
LogP3.39
Rot. Bonds8

About N-[4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide

N-[4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide (PubChem CID 122480164) has the molecular formula C20H27FN4O3S2 and a molecular weight of 454.59 g/mol. Its IUPAC name is N-[4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide
PubChem CID122480164
Molecular FormulaC20H27FN4O3S2
Molecular Weight454.59 g/mol
Exact Mass454.15
IUPAC NameN-[4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide
SMILESCC(C)CS(=O)(=O)NC1CCC(Nc2nc(N)c(C(=O)c3cccc(F)c3)s2)CC1
InChIInChI=1S/C20H27FN4O3S2/c1-12(2)11-30(27,28)25-16-8-6-15(7-9-16)23-20-24-19(22)18(29-20)17(26)13-4-3-5-14(21)10-13/h3-5,10,12,15-16,25H,6-9,11,22H2,1-2H3,(H,23,24)
InChIKeyGEEJBSHFJYCOHE-UHFFFAOYSA-N
XLogP3.39
TPSA114.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide?
The IUPAC name of N-[4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide (CID 122480164) is N-[4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide.
What is the SMILES notation for N-[4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide?
The canonical SMILES for N-[4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide is CC(C)CS(=O)(=O)NC1CCC(Nc2nc(N)c(C(=O)c3cccc(F)c3)s2)CC1.
What is the InChIKey of N-[4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide?
The InChIKey is GEEJBSHFJYCOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O3S2/c1-12(2)11-30(27,28)25-16-8-6-15(7-9-16)23-20-24-19(22)18(29-20)17(26)13-4-3-5-14(21)10-13/h3-5,10,12,15-16,25H,6-9,11,22H2,1-2H3,(H,23,24).
What are the key properties of N-[4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide?
N-[4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide has a molecular weight of 454.59 g/mol, XLogP of 3.39, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide is sourced from PubChem (CID 122480164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).