2-(1,3-benzoxazol-2-ylamino)-6-fluoro-N-[2-(2-hydroxyethoxy)ethyl]-1-methylbenzimidazole-5-carboxamide

C20H20FN5O4 — CID 155083654

IUPAC2-(1,3-benzoxazol-2-ylamino)-6-fluoro-N-[2-(2-hydroxyethoxy)ethyl]-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Nc2nc3ccccc3o2)nc2cc(C(=O)NCCOCCO)c(F)cc21
InChIInChI=1S/C20H20FN5O4/c1-26-16-11-13(21)12(18(28)22-6-8-29-9-7-27)10-15(16)23-19(26)25-20-24-14-4-2-3-5-17(14)30-20/h2-5,10-11,27H,6-9H2,1H3,(H,22,28)(H,23,24,25)
InChIKeyCZXKQLONCKQBDK-UHFFFAOYSA-N
MW413.41 g/mol
LogP2.34
Rot. Bonds8

About 2-(1,3-benzoxazol-2-ylamino)-6-fluoro-N-[2-(2-hydroxyethoxy)ethyl]-1-methylbenzimidazole-5-carboxamide

2-(1,3-benzoxazol-2-ylamino)-6-fluoro-N-[2-(2-hydroxyethoxy)ethyl]-1-methylbenzimidazole-5-carboxamide (PubChem CID 155083654) has the molecular formula C20H20FN5O4 and a molecular weight of 413.41 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-6-fluoro-N-[2-(2-hydroxyethoxy)ethyl]-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-6-fluoro-N-[2-(2-hydroxyethoxy)ethyl]-1-methylbenzimidazole-5-carboxamide
PubChem CID155083654
Molecular FormulaC20H20FN5O4
Molecular Weight413.41 g/mol
Exact Mass413.15
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-6-fluoro-N-[2-(2-hydroxyethoxy)ethyl]-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Nc2nc3ccccc3o2)nc2cc(C(=O)NCCOCCO)c(F)cc21
InChIInChI=1S/C20H20FN5O4/c1-26-16-11-13(21)12(18(28)22-6-8-29-9-7-27)10-15(16)23-19(26)25-20-24-14-4-2-3-5-17(14)30-20/h2-5,10-11,27H,6-9H2,1H3,(H,22,28)(H,23,24,25)
InChIKeyCZXKQLONCKQBDK-UHFFFAOYSA-N
XLogP2.34
TPSA114.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(3-fluorobenzamido)-N-(3-methoxybenzyl)-1-(3-methoxypropyl)-1H-benzo[d]imidazole-5-carboxamide
CID 24782079
2-[(4,6-difluoro-1H-benzimidazol-2-yl)-difluoromethyl]-N-[2-(4-fluorophenoxy)ethyl]-3-methylbenzimidazole-5-carboxamide
CID 44414194
2-(1H-Benzoimidazol-5-yl)-benzooxazole
CID 831980
1-(2-methoxyphenyl)-N-propyl-1H-benzimidazole-5-carboxamide
CID 3235725
1-(4-ethoxyphenyl)-N-(2-furylmethyl)-2-methyl-1H-benzimidazole-5-carboxamide
CID 3236955
1-(2-methoxyphenyl)-N-(tetrahydrofuran-2-ylmethyl)-1H-benzimidazole-5-carboxamide
CID 3244316
1-(2-ethoxyphenyl)-N-(2-furylmethyl)-1H-benzimidazole-5-carboxamide
CID 3244934
N-(2-furylmethyl)-1-(2-methoxyphenyl)-1H-benzimidazole-5-carboxamide
CID 3245536
2-[(4,6-difluoro-1H-benzimidazol-2-yl)-difluoromethyl]-N-[2-(4-fluorophenoxy)-1-hydroxyethyl]-3-methylbenzimidazole-5-carboxamide
CID 44414092
2-[(4,6-difluoro-7-hydroxy-1H-benzimidazol-2-yl)-difluoromethyl]-N-[2-(4-fluorophenoxy)ethyl]-3-methylbenzimidazole-5-carboxamide
CID 44414211
3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-2-methoxyanilino)propanoic acid
CID 118733068
Oxazolamine derivative, 5a
CID 57412004

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-6-fluoro-N-[2-(2-hydroxyethoxy)ethyl]-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-6-fluoro-N-[2-(2-hydroxyethoxy)ethyl]-1-methylbenzimidazole-5-carboxamide (CID 155083654) is 2-(1,3-benzoxazol-2-ylamino)-6-fluoro-N-[2-(2-hydroxyethoxy)ethyl]-1-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-6-fluoro-N-[2-(2-hydroxyethoxy)ethyl]-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-6-fluoro-N-[2-(2-hydroxyethoxy)ethyl]-1-methylbenzimidazole-5-carboxamide is Cn1c(Nc2nc3ccccc3o2)nc2cc(C(=O)NCCOCCO)c(F)cc21.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-6-fluoro-N-[2-(2-hydroxyethoxy)ethyl]-1-methylbenzimidazole-5-carboxamide?
The InChIKey is CZXKQLONCKQBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O4/c1-26-16-11-13(21)12(18(28)22-6-8-29-9-7-27)10-15(16)23-19(26)25-20-24-14-4-2-3-5-17(14)30-20/h2-5,10-11,27H,6-9H2,1H3,(H,22,28)(H,23,24,25).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-6-fluoro-N-[2-(2-hydroxyethoxy)ethyl]-1-methylbenzimidazole-5-carboxamide?
2-(1,3-benzoxazol-2-ylamino)-6-fluoro-N-[2-(2-hydroxyethoxy)ethyl]-1-methylbenzimidazole-5-carboxamide has a molecular weight of 413.41 g/mol, XLogP of 2.34, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylamino)-6-fluoro-N-[2-(2-hydroxyethoxy)ethyl]-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 155083654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).