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

C28H27N5O2S2 — CID 142023595

IUPACN-[[4-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]quinoline-8-sulfinamide
SMILESO=S(NCC1CCC(Nc2nc(-c3cc(-c4ccccc4)no3)cs2)CC1)c1cccc2cccnc12
InChIInChI=1S/C28H27N5O2S2/c34-37(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(18-36-28)25-16-23(33-35-25)20-6-2-1-3-7-20/h1-10,15-16,18-19,22,30H,11-14,17H2,(H,31,32)
InChIKeyJNFBAMXSRBBUHH-UHFFFAOYSA-N
MW529.69 g/mol
LogP6.30
Rot. Bonds8

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

N-[[4-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]quinoline-8-sulfinamide (PubChem CID 142023595) has the molecular formula C28H27N5O2S2 and a molecular weight of 529.69 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-sulfinamide.

Molecular Properties

Compound NameN-[[4-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]quinoline-8-sulfinamide
PubChem CID142023595
Molecular FormulaC28H27N5O2S2
Molecular Weight529.69 g/mol
Exact Mass529.16
IUPAC NameN-[[4-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]quinoline-8-sulfinamide
SMILESO=S(NCC1CCC(Nc2nc(-c3cc(-c4ccccc4)no3)cs2)CC1)c1cccc2cccnc12
InChIInChI=1S/C28H27N5O2S2/c34-37(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(18-36-28)25-16-23(33-35-25)20-6-2-1-3-7-20/h1-10,15-16,18-19,22,30H,11-14,17H2,(H,31,32)
InChIKeyJNFBAMXSRBBUHH-UHFFFAOYSA-N
XLogP6.30
TPSA92.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.69
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-sulfinamide?
The IUPAC name of N-[[4-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]quinoline-8-sulfinamide (CID 142023595) is N-[[4-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]quinoline-8-sulfinamide.
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-sulfinamide?
The canonical SMILES for N-[[4-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]quinoline-8-sulfinamide is O=S(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-sulfinamide?
The InChIKey is JNFBAMXSRBBUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2S2/c34-37(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(18-36-28)25-16-23(33-35-25)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-sulfinamide?
N-[[4-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]cyclohexyl]methyl]quinoline-8-sulfinamide has a molecular weight of 529.69 g/mol, XLogP of 6.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-sulfinamide is sourced from PubChem (CID 142023595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).