2-(5-chloro-2-fluorophenyl)-2-[[4-[(2-imino-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]propan-1-ol

C20H19ClFN5O2 — CID 170537511

IUPAC2-(5-chloro-2-fluorophenyl)-2-[[4-[(2-imino-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]propan-1-ol
SMILES[H]/N=c1\occn1Cc1cccc2[nH]c(NC(C)(CO)c3cc(Cl)ccc3F)nc12
InChIInChI=1S/C20H19ClFN5O2/c1-20(11-28,14-9-13(21)5-6-15(14)22)26-19-24-16-4-2-3-12(17(16)25-19)10-27-7-8-29-18(27)23/h2-9,23,28H,10-11H2,1H3,(H2,24,25,26)/b23-18-
InChIKeyCDHAXSWTXTZAII-NKFKGCMQSA-N
MW415.86 g/mol
LogP3.60
Rot. Bonds6

About 2-(5-chloro-2-fluorophenyl)-2-[[4-[(2-imino-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]propan-1-ol

2-(5-chloro-2-fluorophenyl)-2-[[4-[(2-imino-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]propan-1-ol (PubChem CID 170537511) has the molecular formula C20H19ClFN5O2 and a molecular weight of 415.86 g/mol. Its IUPAC name is 2-(5-chloro-2-fluorophenyl)-2-[[4-[(2-imino-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]propan-1-ol.

Molecular Properties

Compound Name2-(5-chloro-2-fluorophenyl)-2-[[4-[(2-imino-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]propan-1-ol
PubChem CID170537511
Molecular FormulaC20H19ClFN5O2
Molecular Weight415.86 g/mol
Exact Mass415.12
IUPAC Name2-(5-chloro-2-fluorophenyl)-2-[[4-[(2-imino-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]propan-1-ol
SMILES[H]/N=c1\occn1Cc1cccc2[nH]c(NC(C)(CO)c3cc(Cl)ccc3F)nc12
InChIInChI=1S/C20H19ClFN5O2/c1-20(11-28,14-9-13(21)5-6-15(14)22)26-19-24-16-4-2-3-12(17(16)25-19)10-27-7-8-29-18(27)23/h2-9,23,28H,10-11H2,1H3,(H2,24,25,26)/b23-18-
InChIKeyCDHAXSWTXTZAII-NKFKGCMQSA-N
XLogP3.60
TPSA102.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.86
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-fluorophenyl)-2-[[4-[(2-imino-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]propan-1-ol?
The IUPAC name of 2-(5-chloro-2-fluorophenyl)-2-[[4-[(2-imino-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]propan-1-ol (CID 170537511) is 2-(5-chloro-2-fluorophenyl)-2-[[4-[(2-imino-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]propan-1-ol.
What is the SMILES notation for 2-(5-chloro-2-fluorophenyl)-2-[[4-[(2-imino-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]propan-1-ol?
The canonical SMILES for 2-(5-chloro-2-fluorophenyl)-2-[[4-[(2-imino-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]propan-1-ol is [H]/N=c1\occn1Cc1cccc2[nH]c(NC(C)(CO)c3cc(Cl)ccc3F)nc12.
What is the InChIKey of 2-(5-chloro-2-fluorophenyl)-2-[[4-[(2-imino-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]propan-1-ol?
The InChIKey is CDHAXSWTXTZAII-NKFKGCMQSA-N. The full InChI is InChI=1S/C20H19ClFN5O2/c1-20(11-28,14-9-13(21)5-6-15(14)22)26-19-24-16-4-2-3-12(17(16)25-19)10-27-7-8-29-18(27)23/h2-9,23,28H,10-11H2,1H3,(H2,24,25,26)/b23-18-.
What are the key properties of 2-(5-chloro-2-fluorophenyl)-2-[[4-[(2-imino-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]propan-1-ol?
2-(5-chloro-2-fluorophenyl)-2-[[4-[(2-imino-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]propan-1-ol has a molecular weight of 415.86 g/mol, XLogP of 3.60, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-fluorophenyl)-2-[[4-[(2-imino-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]propan-1-ol is sourced from PubChem (CID 170537511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).