3-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-7-nitroquinazolin-4-one

C23H24N6O5S — CID 55579130

IUPAC3-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-7-nitroquinazolin-4-one
SMILESCCn1c(Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C23H24N6O5S/c1-2-28-21-9-7-17(35(33,34)27-10-4-3-5-11-27)13-20(21)25-22(28)14-26-15-24-19-12-16(29(31)32)6-8-18(19)23(26)30/h6-9,12-13,15H,2-5,10-11,14H2,1H3
InChIKeyWIPZJFBXCGBCCX-UHFFFAOYSA-N
MW496.55 g/mol
LogP2.90
Rot. Bonds6

About 3-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-7-nitroquinazolin-4-one

3-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-7-nitroquinazolin-4-one (PubChem CID 55579130) has the molecular formula C23H24N6O5S and a molecular weight of 496.55 g/mol. Its IUPAC name is 3-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-7-nitroquinazolin-4-one.

Molecular Properties

Compound Name3-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-7-nitroquinazolin-4-one
PubChem CID55579130
Molecular FormulaC23H24N6O5S
Molecular Weight496.55 g/mol
Exact Mass496.15
IUPAC Name3-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-7-nitroquinazolin-4-one
SMILESCCn1c(Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C23H24N6O5S/c1-2-28-21-9-7-17(35(33,34)27-10-4-3-5-11-27)13-20(21)25-22(28)14-26-15-24-19-12-16(29(31)32)6-8-18(19)23(26)30/h6-9,12-13,15H,2-5,10-11,14H2,1H3
InChIKeyWIPZJFBXCGBCCX-UHFFFAOYSA-N
XLogP2.90
TPSA133.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

1-cyclopropyl-3-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 30873352
4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]thiomorpholine
CID 56524886
1-ethyl-2-[(5-nitro-2-pyridinyl)sulfanyl]-5-piperidin-1-ylsulfonylbenzimidazole
CID 25334429
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 55308254
ethyl 2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]acetate
CID 40685208
1-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]piperidine-2-carboxamide
CID 42914016
1-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-piperidin-1-ylsulfonylbenzimidazole
CID 24600478
1-ethyl-2-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-5-piperidin-1-ylsulfonylbenzimidazole
CID 25339361
(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 5-methylthiophene-2-carboxylate
CID 16540772
7-nitro-3-[(1-propyltetrazol-5-yl)methyl]quinazolin-4-one
CID 78812827
(2S,6R)-4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2,6-dimethylmorpholin-4-ium
CID 8005562
1-ethyl-5-piperidin-1-ylsulfonyl-2-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]benzimidazole
CID 55849723

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-7-nitroquinazolin-4-one?
The IUPAC name of 3-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-7-nitroquinazolin-4-one (CID 55579130) is 3-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-7-nitroquinazolin-4-one.
What is the SMILES notation for 3-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-7-nitroquinazolin-4-one?
The canonical SMILES for 3-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-7-nitroquinazolin-4-one is CCn1c(Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)nc2cc(S(=O)(=O)N3CCCCC3)ccc21.
What is the InChIKey of 3-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-7-nitroquinazolin-4-one?
The InChIKey is WIPZJFBXCGBCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O5S/c1-2-28-21-9-7-17(35(33,34)27-10-4-3-5-11-27)13-20(21)25-22(28)14-26-15-24-19-12-16(29(31)32)6-8-18(19)23(26)30/h6-9,12-13,15H,2-5,10-11,14H2,1H3.
What are the key properties of 3-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-7-nitroquinazolin-4-one?
3-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-7-nitroquinazolin-4-one has a molecular weight of 496.55 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-7-nitroquinazolin-4-one is sourced from PubChem (CID 55579130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).