N-(2,3-dihydroxypropoxy)-2-fluoro-3-methylbenzimidazole-5-carboxamide

C12H14FN3O4 — CID 123294693

IUPACN-(2,3-dihydroxypropoxy)-2-fluoro-3-methylbenzimidazole-5-carboxamide
SMILESCn1c(F)nc2ccc(C(=O)NOCC(O)CO)cc21
InChIInChI=1S/C12H14FN3O4/c1-16-10-4-7(2-3-9(10)14-12(16)13)11(19)15-20-6-8(18)5-17/h2-4,8,17-18H,5-6H2,1H3,(H,15,19)
InChIKeyWJWKFNRUHOCNEY-UHFFFAOYSA-N
MW283.26 g/mol
LogP-0.27
Rot. Bonds5

About N-(2,3-dihydroxypropoxy)-2-fluoro-3-methylbenzimidazole-5-carboxamide

N-(2,3-dihydroxypropoxy)-2-fluoro-3-methylbenzimidazole-5-carboxamide (PubChem CID 123294693) has the molecular formula C12H14FN3O4 and a molecular weight of 283.26 g/mol. Its IUPAC name is N-(2,3-dihydroxypropoxy)-2-fluoro-3-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydroxypropoxy)-2-fluoro-3-methylbenzimidazole-5-carboxamide
PubChem CID123294693
Molecular FormulaC12H14FN3O4
Molecular Weight283.26 g/mol
Exact Mass283.10
IUPAC NameN-(2,3-dihydroxypropoxy)-2-fluoro-3-methylbenzimidazole-5-carboxamide
SMILESCn1c(F)nc2ccc(C(=O)NOCC(O)CO)cc21
InChIInChI=1S/C12H14FN3O4/c1-16-10-4-7(2-3-9(10)14-12(16)13)11(19)15-20-6-8(18)5-17/h2-4,8,17-18H,5-6H2,1H3,(H,15,19)
InChIKeyWJWKFNRUHOCNEY-UHFFFAOYSA-N
XLogP-0.27
TPSA96.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.26
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-2,3-dihydroxypropoxy]-1-methyl-6-oxopyridine-3-carboxamide
CID 154457803
2-fluoro-N-(2-hydroxyethoxy)-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide
CID 141214965
3,4-difluoro-N-(2-hydroxypropoxy)benzamide
CID 87738823
N-(2-methylpropoxy)quinoxaline-6-carboxamide
CID 113304462
5-acetyl-N-(2,3-dihydroxypropoxy)-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide
CID 74402613
2-[bis(4-fluorophenyl)-hydroxymethyl]-N-(2-hydroxypentyl)-3-methylbenzimidazole-5-carboxamide
CID 126726529
2-(1,3-benzoxazol-2-ylamino)-N-(2-hydroxypropoxy)-1-methylbenzimidazole-5-carboxamide
CID 155083808
2-acetyl-3-methylbenzimidazole-5-carboxylic acid
CID 84622776
N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide;ethane
CID 143815087
N-(2-methylpropoxy)-3H-benzimidazole-5-carboxamide
CID 113304625
1-(6-fluoro-1-methylbenzimidazol-2-yl)propan-2-one
CID 83857937
N-[(2S)-2,3-dihydroxypropoxy]-2-(4-ethynyl-2-fluoroanilino)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide
CID 25125166

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxypropoxy)-2-fluoro-3-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-(2,3-dihydroxypropoxy)-2-fluoro-3-methylbenzimidazole-5-carboxamide (CID 123294693) is N-(2,3-dihydroxypropoxy)-2-fluoro-3-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-(2,3-dihydroxypropoxy)-2-fluoro-3-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-(2,3-dihydroxypropoxy)-2-fluoro-3-methylbenzimidazole-5-carboxamide is Cn1c(F)nc2ccc(C(=O)NOCC(O)CO)cc21.
What is the InChIKey of N-(2,3-dihydroxypropoxy)-2-fluoro-3-methylbenzimidazole-5-carboxamide?
The InChIKey is WJWKFNRUHOCNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O4/c1-16-10-4-7(2-3-9(10)14-12(16)13)11(19)15-20-6-8(18)5-17/h2-4,8,17-18H,5-6H2,1H3,(H,15,19).
What are the key properties of N-(2,3-dihydroxypropoxy)-2-fluoro-3-methylbenzimidazole-5-carboxamide?
N-(2,3-dihydroxypropoxy)-2-fluoro-3-methylbenzimidazole-5-carboxamide has a molecular weight of 283.26 g/mol, XLogP of -0.27, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxypropoxy)-2-fluoro-3-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 123294693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).