N-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-1-(1,2-oxazol-3-yl)methanesulfonamide

C20H21F2N5O4S2 — CID 122480199

IUPACN-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-1-(1,2-oxazol-3-yl)methanesulfonamide
SMILESNc1nc(NC2CCC(NS(=O)(=O)Cc3ccon3)CC2)sc1C(=O)c1c(F)cccc1F
InChIInChI=1S/C20H21F2N5O4S2/c21-14-2-1-3-15(22)16(14)17(28)18-19(23)25-20(32-18)24-11-4-6-12(7-5-11)27-33(29,30)10-13-8-9-31-26-13/h1-3,8-9,11-12,27H,4-7,10,23H2,(H,24,25)
InChIKeyYVKWNUYMSCEPBX-UHFFFAOYSA-N
MW497.55 g/mol
LogP3.07
Rot. Bonds8

About N-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-1-(1,2-oxazol-3-yl)methanesulfonamide

N-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-1-(1,2-oxazol-3-yl)methanesulfonamide (PubChem CID 122480199) has the molecular formula C20H21F2N5O4S2 and a molecular weight of 497.55 g/mol. Its IUPAC name is N-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-1-(1,2-oxazol-3-yl)methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-1-(1,2-oxazol-3-yl)methanesulfonamide
PubChem CID122480199
Molecular FormulaC20H21F2N5O4S2
Molecular Weight497.55 g/mol
Exact Mass497.10
IUPAC NameN-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-1-(1,2-oxazol-3-yl)methanesulfonamide
SMILESNc1nc(NC2CCC(NS(=O)(=O)Cc3ccon3)CC2)sc1C(=O)c1c(F)cccc1F
InChIInChI=1S/C20H21F2N5O4S2/c21-14-2-1-3-15(22)16(14)17(28)18-19(23)25-20(32-18)24-11-4-6-12(7-5-11)27-33(29,30)10-13-8-9-31-26-13/h1-3,8-9,11-12,27H,4-7,10,23H2,(H,24,25)
InChIKeyYVKWNUYMSCEPBX-UHFFFAOYSA-N
XLogP3.07
TPSA140.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-1-(1,2-oxazol-3-yl)methanesulfonamide?
The IUPAC name of N-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-1-(1,2-oxazol-3-yl)methanesulfonamide (CID 122480199) is N-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-1-(1,2-oxazol-3-yl)methanesulfonamide.
What is the SMILES notation for N-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-1-(1,2-oxazol-3-yl)methanesulfonamide?
The canonical SMILES for N-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-1-(1,2-oxazol-3-yl)methanesulfonamide is Nc1nc(NC2CCC(NS(=O)(=O)Cc3ccon3)CC2)sc1C(=O)c1c(F)cccc1F.
What is the InChIKey of N-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-1-(1,2-oxazol-3-yl)methanesulfonamide?
The InChIKey is YVKWNUYMSCEPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O4S2/c21-14-2-1-3-15(22)16(14)17(28)18-19(23)25-20(32-18)24-11-4-6-12(7-5-11)27-33(29,30)10-13-8-9-31-26-13/h1-3,8-9,11-12,27H,4-7,10,23H2,(H,24,25).
What are the key properties of N-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-1-(1,2-oxazol-3-yl)methanesulfonamide?
N-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-1-(1,2-oxazol-3-yl)methanesulfonamide has a molecular weight of 497.55 g/mol, XLogP of 3.07, 8 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-difluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-1-(1,2-oxazol-3-yl)methanesulfonamide is sourced from PubChem (CID 122480199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).