N-[[4-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]quinoline-8-sulfonamide

C28H27N5O3S2 — CID 22254132

IUPACN-[[4-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]quinoline-8-sulfonamide
SMILESO=S(=O)(NCC1CCC(Nc2nc(-c3cc(-c4ccccc4)no3)cs2)CC1)c1cccc2cccnc12
InChIInChI=1S/C28H27N5O3S2/c34-38(35,26-10-4-8-21-9-5-15-29-27(21)26)30-17-19-11-13-22(14-12-19)31-28-32-24(18-37-28)25-16-23(33-36-25)20-6-2-1-3-7-20/h1-10,15-16,18-19,22,30H,11-14,17H2,(H,31,32)
InChIKeyPIAMJOBWPRLNJF-UHFFFAOYSA-N
MW545.69 g/mol
LogP5.96
Rot. Bonds8

About N-[[4-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]quinoline-8-sulfonamide

N-[[4-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]quinoline-8-sulfonamide (PubChem CID 22254132) has the molecular formula C28H27N5O3S2 and a molecular weight of 545.69 g/mol. Its IUPAC name is N-[[4-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[[4-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]quinoline-8-sulfonamide
PubChem CID22254132
Molecular FormulaC28H27N5O3S2
Molecular Weight545.69 g/mol
Exact Mass545.16
IUPAC NameN-[[4-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]quinoline-8-sulfonamide
SMILESO=S(=O)(NCC1CCC(Nc2nc(-c3cc(-c4ccccc4)no3)cs2)CC1)c1cccc2cccnc12
InChIInChI=1S/C28H27N5O3S2/c34-38(35,26-10-4-8-21-9-5-15-29-27(21)26)30-17-19-11-13-22(14-12-19)31-28-32-24(18-37-28)25-16-23(33-36-25)20-6-2-1-3-7-20/h1-10,15-16,18-19,22,30H,11-14,17H2,(H,31,32)
InChIKeyPIAMJOBWPRLNJF-UHFFFAOYSA-N
XLogP5.96
TPSA110.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.69
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]quinoline-8-sulfonamide?
The IUPAC name of N-[[4-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]quinoline-8-sulfonamide (CID 22254132) is N-[[4-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[[4-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[[4-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]quinoline-8-sulfonamide is O=S(=O)(NCC1CCC(Nc2nc(-c3cc(-c4ccccc4)no3)cs2)CC1)c1cccc2cccnc12.
What is the InChIKey of N-[[4-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]quinoline-8-sulfonamide?
The InChIKey is PIAMJOBWPRLNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3S2/c34-38(35,26-10-4-8-21-9-5-15-29-27(21)26)30-17-19-11-13-22(14-12-19)31-28-32-24(18-37-28)25-16-23(33-36-25)20-6-2-1-3-7-20/h1-10,15-16,18-19,22,30H,11-14,17H2,(H,31,32).
What are the key properties of N-[[4-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]quinoline-8-sulfonamide?
N-[[4-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]quinoline-8-sulfonamide has a molecular weight of 545.69 g/mol, XLogP of 5.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]quinoline-8-sulfonamide is sourced from PubChem (CID 22254132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).