4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide

C20H27N5O5S — CID 3697587

IUPAC4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide
SMILESCOCCOCn1ccnc1C1CCN(C(=S)Nc2ccc([N+](=O)[O-])cc2OC)CC1
InChIInChI=1S/C20H27N5O5S/c1-28-11-12-30-14-24-10-7-21-19(24)15-5-8-23(9-6-15)20(31)22-17-4-3-16(25(26)27)13-18(17)29-2/h3-4,7,10,13,15H,5-6,8-9,11-12,14H2,1-2H3,(H,22,31)
InChIKeyRGOAOXMAMJLDDY-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.00
Rot. Bonds9

About 4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide

4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide (PubChem CID 3697587) has the molecular formula C20H27N5O5S and a molecular weight of 449.53 g/mol. Its IUPAC name is 4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide
PubChem CID3697587
Molecular FormulaC20H27N5O5S
Molecular Weight449.53 g/mol
Exact Mass449.17
IUPAC Name4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide
SMILESCOCCOCn1ccnc1C1CCN(C(=S)Nc2ccc([N+](=O)[O-])cc2OC)CC1
InChIInChI=1S/C20H27N5O5S/c1-28-11-12-30-14-24-10-7-21-19(24)15-5-8-23(9-6-15)20(31)22-17-4-3-16(25(26)27)13-18(17)29-2/h3-4,7,10,13,15H,5-6,8-9,11-12,14H2,1-2H3,(H,22,31)
InChIKeyRGOAOXMAMJLDDY-UHFFFAOYSA-N
XLogP3.00
TPSA103.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide
CID 3748440
N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide
CID 19653667
N-(2-methyl-5-nitrophenyl)-4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidine-1-carbothioamide
CID 3853442
N-(2-methoxy-4-nitrophenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 19654554
3-[3-[4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 3864611
2-methoxy-N-[(1-methylimidazol-2-yl)methyl]-4-nitroaniline
CID 62356749
1-cyclopropyl-3-(2-methoxy-4-nitrophenyl)urea
CID 108887567
4-[2-[4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 4997518
2-(azepan-1-yl)-N-(2-methoxy-4-nitrophenyl)-2-oxoacetamide
CID 108512934
1-(2-methoxy-4-nitrophenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea
CID 2955309
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 16961494
2-(ethylamino)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 60641116

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide?
The IUPAC name of 4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide (CID 3697587) is 4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide is COCCOCn1ccnc1C1CCN(C(=S)Nc2ccc([N+](=O)[O-])cc2OC)CC1.
What is the InChIKey of 4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide?
The InChIKey is RGOAOXMAMJLDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O5S/c1-28-11-12-30-14-24-10-7-21-19(24)15-5-8-23(9-6-15)20(31)22-17-4-3-16(25(26)27)13-18(17)29-2/h3-4,7,10,13,15H,5-6,8-9,11-12,14H2,1-2H3,(H,22,31).
What are the key properties of 4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide?
4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide has a molecular weight of 449.53 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 3697587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).