5-[2-(2-cyclohexylethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide

C23H34N4O3S2 — CID 121452656

IUPAC5-[2-(2-cyclohexylethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
SMILESCOc1ccc(-c2sc(NCCC3CCCCC3)nc2C)cc1S(=O)(=O)N[C@@H]1CCNC1
InChIInChI=1S/C23H34N4O3S2/c1-16-22(31-23(26-16)25-13-10-17-6-4-3-5-7-17)18-8-9-20(30-2)21(14-18)32(28,29)27-19-11-12-24-15-19/h8-9,14,17,19,24,27H,3-7,10-13,15H2,1-2H3,(H,25,26)/t19-/m1/s1
InChIKeyKOAWJUPUAHSMNG-LJQANCHMSA-N
MW478.68 g/mol
LogP4.15
Rot. Bonds9

About 5-[2-(2-cyclohexylethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide

5-[2-(2-cyclohexylethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 121452656) has the molecular formula C23H34N4O3S2 and a molecular weight of 478.68 g/mol. Its IUPAC name is 5-[2-(2-cyclohexylethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name5-[2-(2-cyclohexylethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
PubChem CID121452656
Molecular FormulaC23H34N4O3S2
Molecular Weight478.68 g/mol
Exact Mass478.21
IUPAC Name5-[2-(2-cyclohexylethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
SMILESCOc1ccc(-c2sc(NCCC3CCCCC3)nc2C)cc1S(=O)(=O)N[C@@H]1CCNC1
InChIInChI=1S/C23H34N4O3S2/c1-16-22(31-23(26-16)25-13-10-17-6-4-3-5-7-17)18-8-9-20(30-2)21(14-18)32(28,29)27-19-11-12-24-15-19/h8-9,14,17,19,24,27H,3-7,10-13,15H2,1-2H3,(H,25,26)/t19-/m1/s1
InChIKeyKOAWJUPUAHSMNG-LJQANCHMSA-N
XLogP4.15
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.68
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-(2-cyclohexylethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-piperidin-3-ylbenzenesulfinamide
CID 154644813
N-cycloheptyl-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methylbenzenesulfonamide
CID 121465472
5-[2-[[(2R)-1-cyclohexylpropan-2-yl]amino]-4-methyl-1,3-thiazol-5-yl]-2-methyl-N-piperidin-3-ylbenzenesulfonamide
CID 121465489
5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-fluorophenyl)-2-methoxybenzenesulfonamide
CID 121452634
N-(4-hydroxycyclohexyl)-2-methoxy-5-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]benzenesulfonamide
CID 121452691
2-methoxy-5-[4-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1,3-thiazol-5-yl]-N-(3-methylpiperidin-4-yl)benzenesulfonamide
CID 155136681
5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-(4-methylphenyl)benzenesulfonamide
CID 89493911
2,5-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
CID 79686260
2-methoxy-5-[4-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1,3-thiazol-5-yl]-N-(2-oxopiperidin-4-yl)benzenesulfonamide
CID 155136490
5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 89493822
3-(cyclopentylsulfamoyl)-4-methoxy-N-pyrrolidin-3-ylbenzamide
CID 119450739
N-(3-chloro-4-methylphenyl)-5-[2-(cyclohexylmethyl)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide
CID 71548812

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-cyclohexylethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 5-[2-(2-cyclohexylethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide (CID 121452656) is 5-[2-(2-cyclohexylethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 5-[2-(2-cyclohexylethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 5-[2-(2-cyclohexylethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide is COc1ccc(-c2sc(NCCC3CCCCC3)nc2C)cc1S(=O)(=O)N[C@@H]1CCNC1.
What is the InChIKey of 5-[2-(2-cyclohexylethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is KOAWJUPUAHSMNG-LJQANCHMSA-N. The full InChI is InChI=1S/C23H34N4O3S2/c1-16-22(31-23(26-16)25-13-10-17-6-4-3-5-7-17)18-8-9-20(30-2)21(14-18)32(28,29)27-19-11-12-24-15-19/h8-9,14,17,19,24,27H,3-7,10-13,15H2,1-2H3,(H,25,26)/t19-/m1/s1.
What are the key properties of 5-[2-(2-cyclohexylethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide?
5-[2-(2-cyclohexylethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 478.68 g/mol, XLogP of 4.15, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-cyclohexylethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 121452656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).