(1R)-2-(2-ethylsulfanyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)-1-(4-nitrophenyl)ethanol

C17H22N4O3S — CID 95401994

IUPAC(1R)-2-(2-ethylsulfanyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)-1-(4-nitrophenyl)ethanol
SMILESCCSc1nc2c(n1C)CCN(C[C@H](O)c1ccc([N+](=O)[O-])cc1)C2
InChIInChI=1S/C17H22N4O3S/c1-3-25-17-18-14-10-20(9-8-15(14)19(17)2)11-16(22)12-4-6-13(7-5-12)21(23)24/h4-7,16,22H,3,8-11H2,1-2H3/t16-/m0/s1
InChIKeyAXECXEOFBIOYBP-INIZCTEOSA-N
MW362.46 g/mol
LogP2.53
Rot. Bonds6

About (1R)-2-(2-ethylsulfanyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)-1-(4-nitrophenyl)ethanol

(1R)-2-(2-ethylsulfanyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)-1-(4-nitrophenyl)ethanol (PubChem CID 95401994) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is (1R)-2-(2-ethylsulfanyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)-1-(4-nitrophenyl)ethanol.

Molecular Properties

Compound Name(1R)-2-(2-ethylsulfanyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)-1-(4-nitrophenyl)ethanol
PubChem CID95401994
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name(1R)-2-(2-ethylsulfanyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)-1-(4-nitrophenyl)ethanol
SMILESCCSc1nc2c(n1C)CCN(C[C@H](O)c1ccc([N+](=O)[O-])cc1)C2
InChIInChI=1S/C17H22N4O3S/c1-3-25-17-18-14-10-20(9-8-15(14)19(17)2)11-16(22)12-4-6-13(7-5-12)21(23)24/h4-7,16,22H,3,8-11H2,1-2H3/t16-/m0/s1
InChIKeyAXECXEOFBIOYBP-INIZCTEOSA-N
XLogP2.53
TPSA84.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.53
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

(1S)-2-(2-ethylsulfanyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)-1-(4-nitrophenyl)ethanol
CID 95401995
2-(4-ethylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
CID 82215931
ethyl 1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3,6-dihydro-2H-pyridine-4-carboxylate
CID 134158951
2-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
CID 2877382
1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-yl)ethanol
CID 3466603
2-(4-benzhydrylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
CID 10319822
1-(4-fluorophenyl)-2-[4-(4-nitrophenyl)pyrazol-1-yl]ethanol
CID 109411740
2-ethylsulfonyl-1-(4-nitrophenyl)ethanol
CID 102548736
1-(4-nitrophenyl)ethanol;1-(4-nitrophenyl)propan-1-ol
CID 87950417
5-[(5-fluoro-2-nitrophenyl)methyl]-1-methyl-2-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine
CID 86895699
(1R,3S)-1-(4-nitrophenyl)butane-1,3-diol
CID 54753607
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140

Frequently Asked Questions

What is the IUPAC name of (1R)-2-(2-ethylsulfanyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)-1-(4-nitrophenyl)ethanol?
The IUPAC name of (1R)-2-(2-ethylsulfanyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)-1-(4-nitrophenyl)ethanol (CID 95401994) is (1R)-2-(2-ethylsulfanyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)-1-(4-nitrophenyl)ethanol.
What is the SMILES notation for (1R)-2-(2-ethylsulfanyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)-1-(4-nitrophenyl)ethanol?
The canonical SMILES for (1R)-2-(2-ethylsulfanyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)-1-(4-nitrophenyl)ethanol is CCSc1nc2c(n1C)CCN(C[C@H](O)c1ccc([N+](=O)[O-])cc1)C2.
What is the InChIKey of (1R)-2-(2-ethylsulfanyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)-1-(4-nitrophenyl)ethanol?
The InChIKey is AXECXEOFBIOYBP-INIZCTEOSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-3-25-17-18-14-10-20(9-8-15(14)19(17)2)11-16(22)12-4-6-13(7-5-12)21(23)24/h4-7,16,22H,3,8-11H2,1-2H3/t16-/m0/s1.
What are the key properties of (1R)-2-(2-ethylsulfanyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)-1-(4-nitrophenyl)ethanol?
(1R)-2-(2-ethylsulfanyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)-1-(4-nitrophenyl)ethanol has a molecular weight of 362.46 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-(2-ethylsulfanyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)-1-(4-nitrophenyl)ethanol is sourced from PubChem (CID 95401994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).