N-(4-methylcyclohexyl)-4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-amine;N-methylquinoline-8-sulfonamide

C29H31N5O3S2 — CID 158251702

IUPACN-(4-methylcyclohexyl)-4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-amine;N-methylquinoline-8-sulfonamide
SMILESCC1CCC(Nc2nc(-c3cc(-c4ccccc4)no3)cs2)CC1.CNS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C19H21N3OS.C10H10N2O2S/c1-13-7-9-15(10-8-13)20-19-21-17(12-24-19)18-11-16(22-23-18)14-5-3-2-4-6-14;1-11-15(13,14)9-6-2-4-8-5-3-7-12-10(8)9/h2-6,11-13,15H,7-10H2,1H3,(H,20,21);2-7,11H,1H3
InChIKeyGGUGSKIJVQPHPL-UHFFFAOYSA-N
MW561.73 g/mol
LogP6.60
Rot. Bonds6

About N-(4-methylcyclohexyl)-4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-amine;N-methylquinoline-8-sulfonamide

N-(4-methylcyclohexyl)-4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-amine;N-methylquinoline-8-sulfonamide (PubChem CID 158251702) has the molecular formula C29H31N5O3S2 and a molecular weight of 561.73 g/mol. Its IUPAC name is N-(4-methylcyclohexyl)-4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-amine;N-methylquinoline-8-sulfonamide.

Molecular Properties

Compound NameN-(4-methylcyclohexyl)-4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-amine;N-methylquinoline-8-sulfonamide
PubChem CID158251702
Molecular FormulaC29H31N5O3S2
Molecular Weight561.73 g/mol
Exact Mass561.19
IUPAC NameN-(4-methylcyclohexyl)-4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-amine;N-methylquinoline-8-sulfonamide
SMILESCC1CCC(Nc2nc(-c3cc(-c4ccccc4)no3)cs2)CC1.CNS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C19H21N3OS.C10H10N2O2S/c1-13-7-9-15(10-8-13)20-19-21-17(12-24-19)18-11-16(22-23-18)14-5-3-2-4-6-14;1-11-15(13,14)9-6-2-4-8-5-3-7-12-10(8)9/h2-6,11-13,15H,7-10H2,1H3,(H,20,21);2-7,11H,1H3
InChIKeyGGUGSKIJVQPHPL-UHFFFAOYSA-N
XLogP6.60
TPSA110.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.73
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylcyclohexyl)-4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-amine;N-methylquinoline-8-sulfonamide?
The IUPAC name of N-(4-methylcyclohexyl)-4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-amine;N-methylquinoline-8-sulfonamide (CID 158251702) is N-(4-methylcyclohexyl)-4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-amine;N-methylquinoline-8-sulfonamide.
What is the SMILES notation for N-(4-methylcyclohexyl)-4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-amine;N-methylquinoline-8-sulfonamide?
The canonical SMILES for N-(4-methylcyclohexyl)-4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-amine;N-methylquinoline-8-sulfonamide is CC1CCC(Nc2nc(-c3cc(-c4ccccc4)no3)cs2)CC1.CNS(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of N-(4-methylcyclohexyl)-4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-amine;N-methylquinoline-8-sulfonamide?
The InChIKey is GGUGSKIJVQPHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS.C10H10N2O2S/c1-13-7-9-15(10-8-13)20-19-21-17(12-24-19)18-11-16(22-23-18)14-5-3-2-4-6-14;1-11-15(13,14)9-6-2-4-8-5-3-7-12-10(8)9/h2-6,11-13,15H,7-10H2,1H3,(H,20,21);2-7,11H,1H3.
What are the key properties of N-(4-methylcyclohexyl)-4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-amine;N-methylquinoline-8-sulfonamide?
N-(4-methylcyclohexyl)-4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-amine;N-methylquinoline-8-sulfonamide has a molecular weight of 561.73 g/mol, XLogP of 6.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylcyclohexyl)-4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-amine;N-methylquinoline-8-sulfonamide is sourced from PubChem (CID 158251702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).