2-[[6-(difluoromethoxy)-1,3-benzoxazol-2-yl]amino]-N-(2-hydroxyethyl)-1-methylbenzimidazole-5-carboxamide

C19H17F2N5O4 — CID 155083624

IUPAC2-[[6-(difluoromethoxy)-1,3-benzoxazol-2-yl]amino]-N-(2-hydroxyethyl)-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Nc2nc3ccc(OC(F)F)cc3o2)nc2cc(C(=O)NCCO)ccc21
InChIInChI=1S/C19H17F2N5O4/c1-26-14-5-2-10(16(28)22-6-7-27)8-13(14)23-18(26)25-19-24-12-4-3-11(29-17(20)21)9-15(12)30-19/h2-5,8-9,17,27H,6-7H2,1H3,(H,22,28)(H,23,24,25)
InChIKeyZSXOPWSBXZHLPP-UHFFFAOYSA-N
MW417.37 g/mol
LogP2.78
Rot. Bonds7

About 2-[[6-(difluoromethoxy)-1,3-benzoxazol-2-yl]amino]-N-(2-hydroxyethyl)-1-methylbenzimidazole-5-carboxamide

2-[[6-(difluoromethoxy)-1,3-benzoxazol-2-yl]amino]-N-(2-hydroxyethyl)-1-methylbenzimidazole-5-carboxamide (PubChem CID 155083624) has the molecular formula C19H17F2N5O4 and a molecular weight of 417.37 g/mol. Its IUPAC name is 2-[[6-(difluoromethoxy)-1,3-benzoxazol-2-yl]amino]-N-(2-hydroxyethyl)-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[6-(difluoromethoxy)-1,3-benzoxazol-2-yl]amino]-N-(2-hydroxyethyl)-1-methylbenzimidazole-5-carboxamide
PubChem CID155083624
Molecular FormulaC19H17F2N5O4
Molecular Weight417.37 g/mol
Exact Mass417.12
IUPAC Name2-[[6-(difluoromethoxy)-1,3-benzoxazol-2-yl]amino]-N-(2-hydroxyethyl)-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Nc2nc3ccc(OC(F)F)cc3o2)nc2cc(C(=O)NCCO)ccc21
InChIInChI=1S/C19H17F2N5O4/c1-26-14-5-2-10(16(28)22-6-7-27)8-13(14)23-18(26)25-19-24-12-4-3-11(29-17(20)21)9-15(12)30-19/h2-5,8-9,17,27H,6-7H2,1H3,(H,22,28)(H,23,24,25)
InChIKeyZSXOPWSBXZHLPP-UHFFFAOYSA-N
XLogP2.78
TPSA114.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.37
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(difluoromethoxy)-1,3-benzoxazol-2-yl]amino]-N-(2-hydroxyethyl)-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of 2-[[6-(difluoromethoxy)-1,3-benzoxazol-2-yl]amino]-N-(2-hydroxyethyl)-1-methylbenzimidazole-5-carboxamide (CID 155083624) is 2-[[6-(difluoromethoxy)-1,3-benzoxazol-2-yl]amino]-N-(2-hydroxyethyl)-1-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[6-(difluoromethoxy)-1,3-benzoxazol-2-yl]amino]-N-(2-hydroxyethyl)-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-[[6-(difluoromethoxy)-1,3-benzoxazol-2-yl]amino]-N-(2-hydroxyethyl)-1-methylbenzimidazole-5-carboxamide is Cn1c(Nc2nc3ccc(OC(F)F)cc3o2)nc2cc(C(=O)NCCO)ccc21.
What is the InChIKey of 2-[[6-(difluoromethoxy)-1,3-benzoxazol-2-yl]amino]-N-(2-hydroxyethyl)-1-methylbenzimidazole-5-carboxamide?
The InChIKey is ZSXOPWSBXZHLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N5O4/c1-26-14-5-2-10(16(28)22-6-7-27)8-13(14)23-18(26)25-19-24-12-4-3-11(29-17(20)21)9-15(12)30-19/h2-5,8-9,17,27H,6-7H2,1H3,(H,22,28)(H,23,24,25).
What are the key properties of 2-[[6-(difluoromethoxy)-1,3-benzoxazol-2-yl]amino]-N-(2-hydroxyethyl)-1-methylbenzimidazole-5-carboxamide?
2-[[6-(difluoromethoxy)-1,3-benzoxazol-2-yl]amino]-N-(2-hydroxyethyl)-1-methylbenzimidazole-5-carboxamide has a molecular weight of 417.37 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(difluoromethoxy)-1,3-benzoxazol-2-yl]amino]-N-(2-hydroxyethyl)-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 155083624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).