1-(5-methylsulfonyl-3-nitrothiophen-2-yl)-3-(5-phenyl-1H-imidazol-2-yl)piperidine

C19H20N4O4S2 — CID 133430803

IUPAC1-(5-methylsulfonyl-3-nitrothiophen-2-yl)-3-(5-phenyl-1H-imidazol-2-yl)piperidine
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(N2CCCC(c3ncc(-c4ccccc4)[nH]3)C2)s1
InChIInChI=1S/C19H20N4O4S2/c1-29(26,27)17-10-16(23(24)25)19(28-17)22-9-5-8-14(12-22)18-20-11-15(21-18)13-6-3-2-4-7-13/h2-4,6-7,10-11,14H,5,8-9,12H2,1H3,(H,20,21)
InChIKeyDZQRKOBXOCPBCV-UHFFFAOYSA-N
MW432.53 g/mol
LogP3.83
Rot. Bonds5

About 1-(5-methylsulfonyl-3-nitrothiophen-2-yl)-3-(5-phenyl-1H-imidazol-2-yl)piperidine

1-(5-methylsulfonyl-3-nitrothiophen-2-yl)-3-(5-phenyl-1H-imidazol-2-yl)piperidine (PubChem CID 133430803) has the molecular formula C19H20N4O4S2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 1-(5-methylsulfonyl-3-nitrothiophen-2-yl)-3-(5-phenyl-1H-imidazol-2-yl)piperidine.

Molecular Properties

Compound Name1-(5-methylsulfonyl-3-nitrothiophen-2-yl)-3-(5-phenyl-1H-imidazol-2-yl)piperidine
PubChem CID133430803
Molecular FormulaC19H20N4O4S2
Molecular Weight432.53 g/mol
Exact Mass432.09
IUPAC Name1-(5-methylsulfonyl-3-nitrothiophen-2-yl)-3-(5-phenyl-1H-imidazol-2-yl)piperidine
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(N2CCCC(c3ncc(-c4ccccc4)[nH]3)C2)s1
InChIInChI=1S/C19H20N4O4S2/c1-29(26,27)17-10-16(23(24)25)19(28-17)22-9-5-8-14(12-22)18-20-11-15(21-18)13-6-3-2-4-7-13/h2-4,6-7,10-11,14H,5,8-9,12H2,1H3,(H,20,21)
InChIKeyDZQRKOBXOCPBCV-UHFFFAOYSA-N
XLogP3.83
TPSA109.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 53.83
H-Bond Donors ≤ 51
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

1-(3-methoxy-4-nitrophenyl)-3-(5-phenyl-1H-imidazol-2-yl)piperidine
CID 133430754
6-nitro-7-[3-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-3H-quinazolin-4-one
CID 137272328
3-(methoxymethyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine
CID 133441527
2-methyl-5-[3-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-1,3,4-thiadiazole
CID 133430723
(3S)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidin-3-ol
CID 75397596
N,N-dimethyl-6-[3-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]pyrimidin-4-amine
CID 154782534
5-[3-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 133430739
3,5-difluoro-4-[3-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]benzonitrile
CID 133430705
4-[3-[3-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]quinoxalin-2-yl]morpholine
CID 133430774
4-chloro-2-phenyl-5-[3-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]pyridazin-3-one
CID 133430779
[(2R)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidin-2-yl]methanol
CID 133441267
2-tert-butyl-4-(methoxymethyl)-6-[3-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]pyrimidine
CID 133401848

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylsulfonyl-3-nitrothiophen-2-yl)-3-(5-phenyl-1H-imidazol-2-yl)piperidine?
The IUPAC name of 1-(5-methylsulfonyl-3-nitrothiophen-2-yl)-3-(5-phenyl-1H-imidazol-2-yl)piperidine (CID 133430803) is 1-(5-methylsulfonyl-3-nitrothiophen-2-yl)-3-(5-phenyl-1H-imidazol-2-yl)piperidine.
What is the SMILES notation for 1-(5-methylsulfonyl-3-nitrothiophen-2-yl)-3-(5-phenyl-1H-imidazol-2-yl)piperidine?
The canonical SMILES for 1-(5-methylsulfonyl-3-nitrothiophen-2-yl)-3-(5-phenyl-1H-imidazol-2-yl)piperidine is CS(=O)(=O)c1cc([N+](=O)[O-])c(N2CCCC(c3ncc(-c4ccccc4)[nH]3)C2)s1.
What is the InChIKey of 1-(5-methylsulfonyl-3-nitrothiophen-2-yl)-3-(5-phenyl-1H-imidazol-2-yl)piperidine?
The InChIKey is DZQRKOBXOCPBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S2/c1-29(26,27)17-10-16(23(24)25)19(28-17)22-9-5-8-14(12-22)18-20-11-15(21-18)13-6-3-2-4-7-13/h2-4,6-7,10-11,14H,5,8-9,12H2,1H3,(H,20,21).
What are the key properties of 1-(5-methylsulfonyl-3-nitrothiophen-2-yl)-3-(5-phenyl-1H-imidazol-2-yl)piperidine?
1-(5-methylsulfonyl-3-nitrothiophen-2-yl)-3-(5-phenyl-1H-imidazol-2-yl)piperidine has a molecular weight of 432.53 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylsulfonyl-3-nitrothiophen-2-yl)-3-(5-phenyl-1H-imidazol-2-yl)piperidine is sourced from PubChem (CID 133430803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).