2-(4-nitrophenyl)-N-[2-(1,3-thiazol-4-yl)-2,3-dihydro-1H-benzimidazol-5-yl]acetamide

C18H15N5O3S — CID 91399730

IUPAC2-(4-nitrophenyl)-N-[2-(1,3-thiazol-4-yl)-2,3-dihydro-1H-benzimidazol-5-yl]acetamide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)Nc1ccc2c(c1)NC(c1cscn1)N2
InChIInChI=1S/C18H15N5O3S/c24-17(7-11-1-4-13(5-2-11)23(25)26)20-12-3-6-14-15(8-12)22-18(21-14)16-9-27-10-19-16/h1-6,8-10,18,21-22H,7H2,(H,20,24)
InChIKeyVNUMUDADCKUAJA-UHFFFAOYSA-N
MW381.42 g/mol
LogP3.77
Rot. Bonds5

About 2-(4-nitrophenyl)-N-[2-(1,3-thiazol-4-yl)-2,3-dihydro-1H-benzimidazol-5-yl]acetamide

2-(4-nitrophenyl)-N-[2-(1,3-thiazol-4-yl)-2,3-dihydro-1H-benzimidazol-5-yl]acetamide (PubChem CID 91399730) has the molecular formula C18H15N5O3S and a molecular weight of 381.42 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-N-[2-(1,3-thiazol-4-yl)-2,3-dihydro-1H-benzimidazol-5-yl]acetamide.

Molecular Properties

Compound Name2-(4-nitrophenyl)-N-[2-(1,3-thiazol-4-yl)-2,3-dihydro-1H-benzimidazol-5-yl]acetamide
PubChem CID91399730
Molecular FormulaC18H15N5O3S
Molecular Weight381.42 g/mol
Exact Mass381.09
IUPAC Name2-(4-nitrophenyl)-N-[2-(1,3-thiazol-4-yl)-2,3-dihydro-1H-benzimidazol-5-yl]acetamide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)Nc1ccc2c(c1)NC(c1cscn1)N2
InChIInChI=1S/C18H15N5O3S/c24-17(7-11-1-4-13(5-2-11)23(25)26)20-12-3-6-14-15(8-12)22-18(21-14)16-9-27-10-19-16/h1-6,8-10,18,21-22H,7H2,(H,20,24)
InChIKeyVNUMUDADCKUAJA-UHFFFAOYSA-N
XLogP3.77
TPSA109.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dimethylphenyl)-2-(4-nitrophenyl)acetamide
CID 4536667
1-methyl-1-[(1S)-1-phenylethyl]-3-[2-(1,3-thiazol-4-yl)-2,3-dihydro-1H-benzimidazol-5-yl]urea
CID 91570257
N-[4-(hydroxymethyl)phenyl]-2-(4-nitrophenyl)acetamide
CID 64793021
2-[4-[[2-(4-nitrophenyl)acetyl]amino]phenoxy]acetate
CID 2231936
N-(3-acetamidophenyl)-2-(4-nitrophenyl)acetamide
CID 3317661
N-(2,3-dihydro-1H-inden-5-yl)-2-(4-nitrophenyl)acetamide
CID 9398234
N-[3-(carbamoylamino)phenyl]-2-(4-nitrophenyl)acetamide
CID 34110855
N-(4-ethoxyphenyl)-2-(4-nitrophenyl)acetamide
CID 1377182
N-(4-chloro-2-pyridinyl)-2-(4-nitrophenyl)acetamide
CID 115577532
2-(4-nitrophenyl)-N-pyrimidin-2-ylacetamide
CID 3575830
N-(3-methylphenyl)-2-[4-[(4-nitrophenyl)methylamino]phenyl]acetamide
CID 42852606
2-(4-nitrophenyl)-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 3447971

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-N-[2-(1,3-thiazol-4-yl)-2,3-dihydro-1H-benzimidazol-5-yl]acetamide?
The IUPAC name of 2-(4-nitrophenyl)-N-[2-(1,3-thiazol-4-yl)-2,3-dihydro-1H-benzimidazol-5-yl]acetamide (CID 91399730) is 2-(4-nitrophenyl)-N-[2-(1,3-thiazol-4-yl)-2,3-dihydro-1H-benzimidazol-5-yl]acetamide.
What is the SMILES notation for 2-(4-nitrophenyl)-N-[2-(1,3-thiazol-4-yl)-2,3-dihydro-1H-benzimidazol-5-yl]acetamide?
The canonical SMILES for 2-(4-nitrophenyl)-N-[2-(1,3-thiazol-4-yl)-2,3-dihydro-1H-benzimidazol-5-yl]acetamide is O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1ccc2c(c1)NC(c1cscn1)N2.
What is the InChIKey of 2-(4-nitrophenyl)-N-[2-(1,3-thiazol-4-yl)-2,3-dihydro-1H-benzimidazol-5-yl]acetamide?
The InChIKey is VNUMUDADCKUAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3S/c24-17(7-11-1-4-13(5-2-11)23(25)26)20-12-3-6-14-15(8-12)22-18(21-14)16-9-27-10-19-16/h1-6,8-10,18,21-22H,7H2,(H,20,24).
What are the key properties of 2-(4-nitrophenyl)-N-[2-(1,3-thiazol-4-yl)-2,3-dihydro-1H-benzimidazol-5-yl]acetamide?
2-(4-nitrophenyl)-N-[2-(1,3-thiazol-4-yl)-2,3-dihydro-1H-benzimidazol-5-yl]acetamide has a molecular weight of 381.42 g/mol, XLogP of 3.77, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-N-[2-(1,3-thiazol-4-yl)-2,3-dihydro-1H-benzimidazol-5-yl]acetamide is sourced from PubChem (CID 91399730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).