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

C32H30F3N5OS — CID 170592085

IUPACN-[2-[3-[[2-butyl-5-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine
SMILESCCCCc1nc2cc(C(F)(F)F)ccc2n1Cc1cn(-c2ccccc2SNc2noc(C)c2C)c2ccccc12
InChIInChI=1S/C32H30F3N5OS/c1-4-5-14-30-36-25-17-23(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)42-38-31-20(2)21(3)41-37-31/h6-13,15-18H,4-5,14,19H2,1-3H3,(H,37,38)
InChIKeyGFZWTHWAKRETIM-UHFFFAOYSA-N
MW589.69 g/mol
LogP9.11
Rot. Bonds9

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

N-[2-[3-[[2-butyl-5-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine (PubChem CID 170592085) has the molecular formula C32H30F3N5OS and a molecular weight of 589.69 g/mol. Its IUPAC name is N-[2-[3-[[2-butyl-5-(trifluoromethyl)benzimidazol-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-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine
PubChem CID170592085
Molecular FormulaC32H30F3N5OS
Molecular Weight589.69 g/mol
Exact Mass589.21
IUPAC NameN-[2-[3-[[2-butyl-5-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine
SMILESCCCCc1nc2cc(C(F)(F)F)ccc2n1Cc1cn(-c2ccccc2SNc2noc(C)c2C)c2ccccc12
InChIInChI=1S/C32H30F3N5OS/c1-4-5-14-30-36-25-17-23(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)42-38-31-20(2)21(3)41-37-31/h6-13,15-18H,4-5,14,19H2,1-3H3,(H,37,38)
InChIKeyGFZWTHWAKRETIM-UHFFFAOYSA-N
XLogP9.11
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.69
LogP ≤ 59.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[[2-butyl-5-(trifluoromethyl)benzimidazol-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-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine (CID 170592085) is N-[2-[3-[[2-butyl-5-(trifluoromethyl)benzimidazol-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-(trifluoromethyl)benzimidazol-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-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine is CCCCc1nc2cc(C(F)(F)F)ccc2n1Cc1cn(-c2ccccc2SNc2noc(C)c2C)c2ccccc12.
What is the InChIKey of N-[2-[3-[[2-butyl-5-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine?
The InChIKey is GFZWTHWAKRETIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N5OS/c1-4-5-14-30-36-25-17-23(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)42-38-31-20(2)21(3)41-37-31/h6-13,15-18H,4-5,14,19H2,1-3H3,(H,37,38).
What are the key properties of N-[2-[3-[[2-butyl-5-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine?
N-[2-[3-[[2-butyl-5-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine has a molecular weight of 589.69 g/mol, XLogP of 9.11, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[[2-butyl-5-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine is sourced from PubChem (CID 170592085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).