2-[[2-[[5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazol-4-yl]methoxy]-5-methylhexyl]-methylamino]-1,3-benzothiazole-6-carboxylic acid

C31H37N3O4S — CID 137392580

IUPAC2-[[2-[[5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazol-4-yl]methoxy]-5-methylhexyl]-methylamino]-1,3-benzothiazole-6-carboxylic acid
SMILESCc1cccc(C)c1-c1noc(C2CC2)c1COC(CCC(C)C)CN(C)c1nc2ccc(C(=O)O)cc2s1
InChIInChI=1S/C31H37N3O4S/c1-18(2)9-13-23(16-34(5)31-32-25-14-12-22(30(35)36)15-26(25)39-31)37-17-24-28(33-38-29(24)21-10-11-21)27-19(3)7-6-8-20(27)4/h6-8,12,14-15,18,21,23H,9-11,13,16-17H2,1-5H3,(H,35,36)
InChIKeyPTCASFMMELVLEB-UHFFFAOYSA-N
MW547.72 g/mol
LogP7.60
Rot. Bonds12

About 2-[[2-[[5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazol-4-yl]methoxy]-5-methylhexyl]-methylamino]-1,3-benzothiazole-6-carboxylic acid

2-[[2-[[5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazol-4-yl]methoxy]-5-methylhexyl]-methylamino]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 137392580) has the molecular formula C31H37N3O4S and a molecular weight of 547.72 g/mol. Its IUPAC name is 2-[[2-[[5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazol-4-yl]methoxy]-5-methylhexyl]-methylamino]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[[5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazol-4-yl]methoxy]-5-methylhexyl]-methylamino]-1,3-benzothiazole-6-carboxylic acid
PubChem CID137392580
Molecular FormulaC31H37N3O4S
Molecular Weight547.72 g/mol
Exact Mass547.25
IUPAC Name2-[[2-[[5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazol-4-yl]methoxy]-5-methylhexyl]-methylamino]-1,3-benzothiazole-6-carboxylic acid
SMILESCc1cccc(C)c1-c1noc(C2CC2)c1COC(CCC(C)C)CN(C)c1nc2ccc(C(=O)O)cc2s1
InChIInChI=1S/C31H37N3O4S/c1-18(2)9-13-23(16-34(5)31-32-25-14-12-22(30(35)36)15-26(25)39-31)37-17-24-28(33-38-29(24)21-10-11-21)27-19(3)7-6-8-20(27)4/h6-8,12,14-15,18,21,23H,9-11,13,16-17H2,1-5H3,(H,35,36)
InChIKeyPTCASFMMELVLEB-UHFFFAOYSA-N
XLogP7.60
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.72
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazol-4-yl]methoxy]-5-methylhexyl]-methylamino]-1,3-benzothiazole-6-carboxylic acid with MolForge

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Related Compounds

2-[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid
CID 67984603
2-[(5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylic acid
CID 118421662
2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid
CID 121411016
2-[4-[[3-[2,6-bis(difluoromethyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid
CID 121410743
2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid
CID 134411198
2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,3-benzothiazole-6-carboxylic acid
CID 138601999
2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole-6-carboxylic acid
CID 134416606
2-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]-1,3-benzothiazole-6-carboxylic acid
CID 139405001
2-[[(1S,3R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclopentyl]-methylamino]-4-propan-2-yloxy-1,3-benzothiazole-6-carboxylic acid
CID 139407029
ethyl 2-[4-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate
CID 57389847
2-[4-[[5-cyclopropyl-3-[2-(1-fluoroethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid
CID 121425231
cyclopropanesulfonamide;2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid;2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-N-cyclopropylsulfonyl-1,3-benzothiazole-6-carboxamide
CID 157250832

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazol-4-yl]methoxy]-5-methylhexyl]-methylamino]-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[[2-[[5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazol-4-yl]methoxy]-5-methylhexyl]-methylamino]-1,3-benzothiazole-6-carboxylic acid (CID 137392580) is 2-[[2-[[5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazol-4-yl]methoxy]-5-methylhexyl]-methylamino]-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[[2-[[5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazol-4-yl]methoxy]-5-methylhexyl]-methylamino]-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[[2-[[5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazol-4-yl]methoxy]-5-methylhexyl]-methylamino]-1,3-benzothiazole-6-carboxylic acid is Cc1cccc(C)c1-c1noc(C2CC2)c1COC(CCC(C)C)CN(C)c1nc2ccc(C(=O)O)cc2s1.
What is the InChIKey of 2-[[2-[[5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazol-4-yl]methoxy]-5-methylhexyl]-methylamino]-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is PTCASFMMELVLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O4S/c1-18(2)9-13-23(16-34(5)31-32-25-14-12-22(30(35)36)15-26(25)39-31)37-17-24-28(33-38-29(24)21-10-11-21)27-19(3)7-6-8-20(27)4/h6-8,12,14-15,18,21,23H,9-11,13,16-17H2,1-5H3,(H,35,36).
What are the key properties of 2-[[2-[[5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazol-4-yl]methoxy]-5-methylhexyl]-methylamino]-1,3-benzothiazole-6-carboxylic acid?
2-[[2-[[5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazol-4-yl]methoxy]-5-methylhexyl]-methylamino]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 547.72 g/mol, XLogP of 7.60, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazol-4-yl]methoxy]-5-methylhexyl]-methylamino]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 137392580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).