N-[[4-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]-4-fluorobenzenesulfonamide

C21H25FN4O2S3 — CID 22254023

IUPACN-[[4-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]-4-fluorobenzenesulfonamide
SMILESCc1nc(-c2csc(NC3CCC(CNS(=O)(=O)c4ccc(F)cc4)CC3)n2)c(C)s1
InChIInChI=1S/C21H25FN4O2S3/c1-13-20(24-14(2)30-13)19-12-29-21(26-19)25-17-7-3-15(4-8-17)11-23-31(27,28)18-9-5-16(22)6-10-18/h5-6,9-10,12,15,17,23H,3-4,7-8,11H2,1-2H3,(H,25,26)
InChIKeyMYXVNQKSJIIZSG-UHFFFAOYSA-N
MW480.66 g/mol
LogP4.97
Rot. Bonds7

About N-[[4-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]-4-fluorobenzenesulfonamide

N-[[4-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]-4-fluorobenzenesulfonamide (PubChem CID 22254023) has the molecular formula C21H25FN4O2S3 and a molecular weight of 480.66 g/mol. Its IUPAC name is N-[[4-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]-4-fluorobenzenesulfonamide
PubChem CID22254023
Molecular FormulaC21H25FN4O2S3
Molecular Weight480.66 g/mol
Exact Mass480.11
IUPAC NameN-[[4-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]-4-fluorobenzenesulfonamide
SMILESCc1nc(-c2csc(NC3CCC(CNS(=O)(=O)c4ccc(F)cc4)CC3)n2)c(C)s1
InChIInChI=1S/C21H25FN4O2S3/c1-13-20(24-14(2)30-13)19-12-29-21(26-19)25-17-7-3-15(4-8-17)11-23-31(27,28)18-9-5-16(22)6-10-18/h5-6,9-10,12,15,17,23H,3-4,7-8,11H2,1-2H3,(H,25,26)
InChIKeyMYXVNQKSJIIZSG-UHFFFAOYSA-N
XLogP4.97
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.66
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[[4-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]-4-fluorobenzenesulfonamide (CID 22254023) is N-[[4-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[[4-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[[4-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]-4-fluorobenzenesulfonamide is Cc1nc(-c2csc(NC3CCC(CNS(=O)(=O)c4ccc(F)cc4)CC3)n2)c(C)s1.
What is the InChIKey of N-[[4-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]-4-fluorobenzenesulfonamide?
The InChIKey is MYXVNQKSJIIZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2S3/c1-13-20(24-14(2)30-13)19-12-29-21(26-19)25-17-7-3-15(4-8-17)11-23-31(27,28)18-9-5-16(22)6-10-18/h5-6,9-10,12,15,17,23H,3-4,7-8,11H2,1-2H3,(H,25,26).
What are the key properties of N-[[4-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]-4-fluorobenzenesulfonamide?
N-[[4-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]-4-fluorobenzenesulfonamide has a molecular weight of 480.66 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 22254023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).