3-(1H-benzimidazol-2-ylamino)-N-(1,3-benzoxazol-2-ylmethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]propanamide

C25H20F3N5O2S — CID 130366094

IUPAC3-(1H-benzimidazol-2-ylamino)-N-(1,3-benzoxazol-2-ylmethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]propanamide
SMILESO=C(CC(Nc1nc2ccccc2[nH]1)c1cccc(SC(F)(F)F)c1)NCc1nc2ccccc2o1
InChIInChI=1S/C25H20F3N5O2S/c26-25(27,28)36-16-7-5-6-15(12-16)20(33-24-31-17-8-1-2-9-18(17)32-24)13-22(34)29-14-23-30-19-10-3-4-11-21(19)35-23/h1-12,20H,13-14H2,(H,29,34)(H2,31,32,33)
InChIKeyQQAZZTWGBPOCLV-UHFFFAOYSA-N
MW511.53 g/mol
LogP6.18
Rot. Bonds8

About 3-(1H-benzimidazol-2-ylamino)-N-(1,3-benzoxazol-2-ylmethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]propanamide

3-(1H-benzimidazol-2-ylamino)-N-(1,3-benzoxazol-2-ylmethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]propanamide (PubChem CID 130366094) has the molecular formula C25H20F3N5O2S and a molecular weight of 511.53 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-ylamino)-N-(1,3-benzoxazol-2-ylmethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-ylamino)-N-(1,3-benzoxazol-2-ylmethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]propanamide
PubChem CID130366094
Molecular FormulaC25H20F3N5O2S
Molecular Weight511.53 g/mol
Exact Mass511.13
IUPAC Name3-(1H-benzimidazol-2-ylamino)-N-(1,3-benzoxazol-2-ylmethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]propanamide
SMILESO=C(CC(Nc1nc2ccccc2[nH]1)c1cccc(SC(F)(F)F)c1)NCc1nc2ccccc2o1
InChIInChI=1S/C25H20F3N5O2S/c26-25(27,28)36-16-7-5-6-15(12-16)20(33-24-31-17-8-1-2-9-18(17)32-24)13-22(34)29-14-23-30-19-10-3-4-11-21(19)35-23/h1-12,20H,13-14H2,(H,29,34)(H2,31,32,33)
InChIKeyQQAZZTWGBPOCLV-UHFFFAOYSA-N
XLogP6.18
TPSA95.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.53
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-ylamino)-N-(1,3-benzoxazol-2-ylmethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]propanamide?
The IUPAC name of 3-(1H-benzimidazol-2-ylamino)-N-(1,3-benzoxazol-2-ylmethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]propanamide (CID 130366094) is 3-(1H-benzimidazol-2-ylamino)-N-(1,3-benzoxazol-2-ylmethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]propanamide.
What is the SMILES notation for 3-(1H-benzimidazol-2-ylamino)-N-(1,3-benzoxazol-2-ylmethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]propanamide?
The canonical SMILES for 3-(1H-benzimidazol-2-ylamino)-N-(1,3-benzoxazol-2-ylmethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]propanamide is O=C(CC(Nc1nc2ccccc2[nH]1)c1cccc(SC(F)(F)F)c1)NCc1nc2ccccc2o1.
What is the InChIKey of 3-(1H-benzimidazol-2-ylamino)-N-(1,3-benzoxazol-2-ylmethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]propanamide?
The InChIKey is QQAZZTWGBPOCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O2S/c26-25(27,28)36-16-7-5-6-15(12-16)20(33-24-31-17-8-1-2-9-18(17)32-24)13-22(34)29-14-23-30-19-10-3-4-11-21(19)35-23/h1-12,20H,13-14H2,(H,29,34)(H2,31,32,33).
What are the key properties of 3-(1H-benzimidazol-2-ylamino)-N-(1,3-benzoxazol-2-ylmethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]propanamide?
3-(1H-benzimidazol-2-ylamino)-N-(1,3-benzoxazol-2-ylmethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]propanamide has a molecular weight of 511.53 g/mol, XLogP of 6.18, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-ylamino)-N-(1,3-benzoxazol-2-ylmethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]propanamide is sourced from PubChem (CID 130366094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).