N-[2-[3-[[2-butyl-5-(trifluoromethoxy)-2,3-dihydrobenzimidazol-1-yl]methyl]indol-1-yl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine

C32H32F3N5O2S — CID 170592237

IUPACN-[2-[3-[[2-butyl-5-(trifluoromethoxy)-2,3-dihydrobenzimidazol-1-yl]methyl]indol-1-yl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine
SMILESCCCCC1Nc2cc(OC(F)(F)F)ccc2N1Cc1cn(-c2ccccc2SNc2noc(C)c2C)c2ccccc12
InChIInChI=1S/C32H32F3N5O2S/c1-4-5-14-30-36-25-17-23(41-32(33,34)35)15-16-27(25)40(30)19-22-18-39(26-11-7-6-10-24(22)26)28-12-8-9-13-29(28)43-38-31-20(2)21(3)42-37-31/h6-13,15-18,30,36H,4-5,14,19H2,1-3H3,(H,37,38)
InChIKeyZHJBJVXBEOFMJM-UHFFFAOYSA-N
MW607.70 g/mol
LogP9.20
Rot. Bonds10

About N-[2-[3-[[2-butyl-5-(trifluoromethoxy)-2,3-dihydrobenzimidazol-1-yl]methyl]indol-1-yl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine

N-[2-[3-[[2-butyl-5-(trifluoromethoxy)-2,3-dihydrobenzimidazol-1-yl]methyl]indol-1-yl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine (PubChem CID 170592237) has the molecular formula C32H32F3N5O2S and a molecular weight of 607.70 g/mol. Its IUPAC name is N-[2-[3-[[2-butyl-5-(trifluoromethoxy)-2,3-dihydrobenzimidazol-1-yl]methyl]indol-1-yl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine.

Molecular Properties

Compound NameN-[2-[3-[[2-butyl-5-(trifluoromethoxy)-2,3-dihydrobenzimidazol-1-yl]methyl]indol-1-yl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine
PubChem CID170592237
Molecular FormulaC32H32F3N5O2S
Molecular Weight607.70 g/mol
Exact Mass607.22
IUPAC NameN-[2-[3-[[2-butyl-5-(trifluoromethoxy)-2,3-dihydrobenzimidazol-1-yl]methyl]indol-1-yl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine
SMILESCCCCC1Nc2cc(OC(F)(F)F)ccc2N1Cc1cn(-c2ccccc2SNc2noc(C)c2C)c2ccccc12
InChIInChI=1S/C32H32F3N5O2S/c1-4-5-14-30-36-25-17-23(41-32(33,34)35)15-16-27(25)40(30)19-22-18-39(26-11-7-6-10-24(22)26)28-12-8-9-13-29(28)43-38-31-20(2)21(3)42-37-31/h6-13,15-18,30,36H,4-5,14,19H2,1-3H3,(H,37,38)
InChIKeyZHJBJVXBEOFMJM-UHFFFAOYSA-N
XLogP9.20
TPSA67.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.70
LogP ≤ 59.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-[3-[[2-butyl-5-(trifluoromethoxy)-2,3-dihydrobenzimidazol-1-yl]methyl]indol-1-yl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[[2-butyl-5-(trifluoromethoxy)-2,3-dihydrobenzimidazol-1-yl]methyl]indol-1-yl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine?
The IUPAC name of N-[2-[3-[[2-butyl-5-(trifluoromethoxy)-2,3-dihydrobenzimidazol-1-yl]methyl]indol-1-yl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine (CID 170592237) is N-[2-[3-[[2-butyl-5-(trifluoromethoxy)-2,3-dihydrobenzimidazol-1-yl]methyl]indol-1-yl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine.
What is the SMILES notation for N-[2-[3-[[2-butyl-5-(trifluoromethoxy)-2,3-dihydrobenzimidazol-1-yl]methyl]indol-1-yl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine?
The canonical SMILES for N-[2-[3-[[2-butyl-5-(trifluoromethoxy)-2,3-dihydrobenzimidazol-1-yl]methyl]indol-1-yl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine is CCCCC1Nc2cc(OC(F)(F)F)ccc2N1Cc1cn(-c2ccccc2SNc2noc(C)c2C)c2ccccc12.
What is the InChIKey of N-[2-[3-[[2-butyl-5-(trifluoromethoxy)-2,3-dihydrobenzimidazol-1-yl]methyl]indol-1-yl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine?
The InChIKey is ZHJBJVXBEOFMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N5O2S/c1-4-5-14-30-36-25-17-23(41-32(33,34)35)15-16-27(25)40(30)19-22-18-39(26-11-7-6-10-24(22)26)28-12-8-9-13-29(28)43-38-31-20(2)21(3)42-37-31/h6-13,15-18,30,36H,4-5,14,19H2,1-3H3,(H,37,38).
What are the key properties of N-[2-[3-[[2-butyl-5-(trifluoromethoxy)-2,3-dihydrobenzimidazol-1-yl]methyl]indol-1-yl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine?
N-[2-[3-[[2-butyl-5-(trifluoromethoxy)-2,3-dihydrobenzimidazol-1-yl]methyl]indol-1-yl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine has a molecular weight of 607.70 g/mol, XLogP of 9.20, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[[2-butyl-5-(trifluoromethoxy)-2,3-dihydrobenzimidazol-1-yl]methyl]indol-1-yl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine is sourced from PubChem (CID 170592237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).