4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]-N-methylcyclohexa-2,4-dien-1-amine

C28H30F3N3O2S — CID 143509913

IUPAC4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]-N-methylcyclohexa-2,4-dien-1-amine
SMILESCNC1C=CC(c2c(-c3nc(C(F)(F)F)cs3)c3ccc(OC4CCOCC4)cc3n2C2CCC2)=CC1
InChIInChI=1S/C28H30F3N3O2S/c1-32-18-7-5-17(6-8-18)26-25(27-33-24(16-37-27)28(29,30)31)22-10-9-21(36-20-11-13-35-14-12-20)15-23(22)34(26)19-3-2-4-19/h5-7,9-10,15-16,18-20,32H,2-4,8,11-14H2,1H3
InChIKeyPZTWXTCWLFQQMR-UHFFFAOYSA-N
MW529.63 g/mol
LogP7.00
Rot. Bonds6

About 4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]-N-methylcyclohexa-2,4-dien-1-amine

4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]-N-methylcyclohexa-2,4-dien-1-amine (PubChem CID 143509913) has the molecular formula C28H30F3N3O2S and a molecular weight of 529.63 g/mol. Its IUPAC name is 4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]-N-methylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]-N-methylcyclohexa-2,4-dien-1-amine
PubChem CID143509913
Molecular FormulaC28H30F3N3O2S
Molecular Weight529.63 g/mol
Exact Mass529.20
IUPAC Name4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]-N-methylcyclohexa-2,4-dien-1-amine
SMILESCNC1C=CC(c2c(-c3nc(C(F)(F)F)cs3)c3ccc(OC4CCOCC4)cc3n2C2CCC2)=CC1
InChIInChI=1S/C28H30F3N3O2S/c1-32-18-7-5-17(6-8-18)26-25(27-33-24(16-37-27)28(29,30)31)22-10-9-21(36-20-11-13-35-14-12-20)15-23(22)34(26)19-3-2-4-19/h5-7,9-10,15-16,18-20,32H,2-4,8,11-14H2,1H3
InChIKeyPZTWXTCWLFQQMR-UHFFFAOYSA-N
XLogP7.00
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.63
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]-N-methylcyclohexa-2,4-dien-1-amine with MolForge

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Related Compounds

2-(1H-indol-3-yl)-4-(6-methoxy-1H-indol-3-yl)-1,3-thiazole
CID 397548
4-[1-[(4-phenylmethoxy-1H-indol-3-yl)methyl]piperidin-4-yl]-1,3-thiazole
CID 177662687
4-[1-[(6-phenylmethoxy-1H-indol-3-yl)methyl]piperidin-4-yl]-1,3-thiazole
CID 177662969
1H-Indole, 4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolyl]methoxy]-
CID 11574605
3-methyl-6-{2-[4-methyl-2-(4-trifluoromethyl-phenyl)-thiazol-5-yl]-ethoxy}-1H-indole
CID 23614495
3-methyl-6-[4-methyl-2-(4-trifluoromethyl-phenyl)-thiazol-5-ylmethoxy]-1H-indole
CID 23614496
6-{2-[4-methyl-2-(4-trifluoromethyl-phenyl)-thiazol-5-yl]-ethoxy}-3-propyl-1H-indole
CID 23614508
6-(1-{4-Methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}ethoxy)-1H-indole
CID 23614515
1-Cyclobutyl-6-(2-fluoroethoxy)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile
CID 59424929
1-Cyclobutyl-6-(2-fluoroethoxy)-2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile
CID 59425070
1-Cyclobutyl-6-(oxan-4-yloxy)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]indole-3-carbonitrile
CID 59425375
1-Cyclobutyl-6-(2-fluoroethoxy)-2-[4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]indole-3-carbonitrile
CID 59425560

Frequently Asked Questions

What is the IUPAC name of 4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]-N-methylcyclohexa-2,4-dien-1-amine?
The IUPAC name of 4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]-N-methylcyclohexa-2,4-dien-1-amine (CID 143509913) is 4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]-N-methylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]-N-methylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for 4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]-N-methylcyclohexa-2,4-dien-1-amine is CNC1C=CC(c2c(-c3nc(C(F)(F)F)cs3)c3ccc(OC4CCOCC4)cc3n2C2CCC2)=CC1.
What is the InChIKey of 4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]-N-methylcyclohexa-2,4-dien-1-amine?
The InChIKey is PZTWXTCWLFQQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O2S/c1-32-18-7-5-17(6-8-18)26-25(27-33-24(16-37-27)28(29,30)31)22-10-9-21(36-20-11-13-35-14-12-20)15-23(22)34(26)19-3-2-4-19/h5-7,9-10,15-16,18-20,32H,2-4,8,11-14H2,1H3.
What are the key properties of 4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]-N-methylcyclohexa-2,4-dien-1-amine?
4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]-N-methylcyclohexa-2,4-dien-1-amine has a molecular weight of 529.63 g/mol, XLogP of 7.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]indol-2-yl]-N-methylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 143509913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).