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

C22H28N4O2S3 — CID 20647116

IUPACN-[[4-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2CCC(Nc3nc(-c4nc(C)sc4C)cs3)CC2)cc1
InChIInChI=1S/C22H28N4O2S3/c1-14-4-10-19(11-5-14)31(27,28)23-12-17-6-8-18(9-7-17)25-22-26-20(13-29-22)21-15(2)30-16(3)24-21/h4-5,10-11,13,17-18,23H,6-9,12H2,1-3H3,(H,25,26)
InChIKeyOJDQWHVDTFETDE-UHFFFAOYSA-N
MW476.69 g/mol
LogP5.14
Rot. Bonds7

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

N-[[4-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]-4-methylbenzenesulfonamide (PubChem CID 20647116) has the molecular formula C22H28N4O2S3 and a molecular weight of 476.69 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-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]-4-methylbenzenesulfonamide
PubChem CID20647116
Molecular FormulaC22H28N4O2S3
Molecular Weight476.69 g/mol
Exact Mass476.14
IUPAC NameN-[[4-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2CCC(Nc3nc(-c4nc(C)sc4C)cs3)CC2)cc1
InChIInChI=1S/C22H28N4O2S3/c1-14-4-10-19(11-5-14)31(27,28)23-12-17-6-8-18(9-7-17)25-22-26-20(13-29-22)21-15(2)30-16(3)24-21/h4-5,10-11,13,17-18,23H,6-9,12H2,1-3H3,(H,25,26)
InChIKeyOJDQWHVDTFETDE-UHFFFAOYSA-N
XLogP5.14
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.69
LogP ≤ 55.14
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-methylbenzenesulfonamide?
The IUPAC name of N-[[4-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]-4-methylbenzenesulfonamide (CID 20647116) is N-[[4-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]-4-methylbenzenesulfonamide.
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-methylbenzenesulfonamide?
The canonical SMILES for N-[[4-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC2CCC(Nc3nc(-c4nc(C)sc4C)cs3)CC2)cc1.
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-methylbenzenesulfonamide?
The InChIKey is OJDQWHVDTFETDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S3/c1-14-4-10-19(11-5-14)31(27,28)23-12-17-6-8-18(9-7-17)25-22-26-20(13-29-22)21-15(2)30-16(3)24-21/h4-5,10-11,13,17-18,23H,6-9,12H2,1-3H3,(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-methylbenzenesulfonamide?
N-[[4-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 476.69 g/mol, XLogP of 5.14, 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-methylbenzenesulfonamide is sourced from PubChem (CID 20647116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).