1-ethyl-2-[(5-nitro-2-pyridinyl)sulfanyl]-5-piperidin-1-ylsulfonylbenzimidazole

C19H21N5O4S2 — CID 25334429

IUPAC1-ethyl-2-[(5-nitro-2-pyridinyl)sulfanyl]-5-piperidin-1-ylsulfonylbenzimidazole
SMILESCCn1c(Sc2ccc([N+](=O)[O-])cn2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C19H21N5O4S2/c1-2-23-17-8-7-15(30(27,28)22-10-4-3-5-11-22)12-16(17)21-19(23)29-18-9-6-14(13-20-18)24(25)26/h6-9,12-13H,2-5,10-11H2,1H3
InChIKeyVXGPBNDJURJMBH-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.69
Rot. Bonds6

About 1-ethyl-2-[(5-nitro-2-pyridinyl)sulfanyl]-5-piperidin-1-ylsulfonylbenzimidazole

1-ethyl-2-[(5-nitro-2-pyridinyl)sulfanyl]-5-piperidin-1-ylsulfonylbenzimidazole (PubChem CID 25334429) has the molecular formula C19H21N5O4S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 1-ethyl-2-[(5-nitro-2-pyridinyl)sulfanyl]-5-piperidin-1-ylsulfonylbenzimidazole.

Molecular Properties

Compound Name1-ethyl-2-[(5-nitro-2-pyridinyl)sulfanyl]-5-piperidin-1-ylsulfonylbenzimidazole
PubChem CID25334429
Molecular FormulaC19H21N5O4S2
Molecular Weight447.54 g/mol
Exact Mass447.10
IUPAC Name1-ethyl-2-[(5-nitro-2-pyridinyl)sulfanyl]-5-piperidin-1-ylsulfonylbenzimidazole
SMILESCCn1c(Sc2ccc([N+](=O)[O-])cn2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C19H21N5O4S2/c1-2-23-17-8-7-15(30(27,28)22-10-4-3-5-11-22)12-16(17)21-19(23)29-18-9-6-14(13-20-18)24(25)26/h6-9,12-13H,2-5,10-11H2,1H3
InChIKeyVXGPBNDJURJMBH-UHFFFAOYSA-N
XLogP3.69
TPSA111.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 17449106
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N,N-dimethylacetamide
CID 7625078
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-phenylethanone
CID 17391703
N-carbamoyl-2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanylacetamide
CID 16514893
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 4826957
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(propan-2-ylcarbamoyl)acetamide
CID 16514875
N-cyclohexyl-3-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanylpropanamide
CID 55481888
3-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-7-nitroquinazolin-4-one
CID 55579130
2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-1-ethyl-5-piperidin-1-ylsulfonylbenzimidazole
CID 7625087
(2R)-2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N,N-dimethyl-2-phenylacetamide
CID 41291104
N-(2,6-difluorophenyl)-2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanylacetamide
CID 16514918
1-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-piperidin-1-ylsulfonylbenzimidazole
CID 24600478

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(5-nitro-2-pyridinyl)sulfanyl]-5-piperidin-1-ylsulfonylbenzimidazole?
The IUPAC name of 1-ethyl-2-[(5-nitro-2-pyridinyl)sulfanyl]-5-piperidin-1-ylsulfonylbenzimidazole (CID 25334429) is 1-ethyl-2-[(5-nitro-2-pyridinyl)sulfanyl]-5-piperidin-1-ylsulfonylbenzimidazole.
What is the SMILES notation for 1-ethyl-2-[(5-nitro-2-pyridinyl)sulfanyl]-5-piperidin-1-ylsulfonylbenzimidazole?
The canonical SMILES for 1-ethyl-2-[(5-nitro-2-pyridinyl)sulfanyl]-5-piperidin-1-ylsulfonylbenzimidazole is CCn1c(Sc2ccc([N+](=O)[O-])cn2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21.
What is the InChIKey of 1-ethyl-2-[(5-nitro-2-pyridinyl)sulfanyl]-5-piperidin-1-ylsulfonylbenzimidazole?
The InChIKey is VXGPBNDJURJMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4S2/c1-2-23-17-8-7-15(30(27,28)22-10-4-3-5-11-22)12-16(17)21-19(23)29-18-9-6-14(13-20-18)24(25)26/h6-9,12-13H,2-5,10-11H2,1H3.
What are the key properties of 1-ethyl-2-[(5-nitro-2-pyridinyl)sulfanyl]-5-piperidin-1-ylsulfonylbenzimidazole?
1-ethyl-2-[(5-nitro-2-pyridinyl)sulfanyl]-5-piperidin-1-ylsulfonylbenzimidazole has a molecular weight of 447.54 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(5-nitro-2-pyridinyl)sulfanyl]-5-piperidin-1-ylsulfonylbenzimidazole is sourced from PubChem (CID 25334429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).