1-(2-methoxy-4-nitrophenyl)-3-[5-[(2R)-2-methylpiperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea

C16H20N6O4S — CID 92678651

IUPAC1-(2-methoxy-4-nitrophenyl)-3-[5-[(2R)-2-methylpiperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)Nc1nnc(N2CCCC[C@H]2C)s1
InChIInChI=1S/C16H20N6O4S/c1-10-5-3-4-8-21(10)16-20-19-15(27-16)18-14(23)17-12-7-6-11(22(24)25)9-13(12)26-2/h6-7,9-10H,3-5,8H2,1-2H3,(H2,17,18,19,23)/t10-/m1/s1
InChIKeyJRAAVSMDQWENJQ-SNVBAGLBSA-N
MW392.44 g/mol
LogP3.48
Rot. Bonds5

About 1-(2-methoxy-4-nitrophenyl)-3-[5-[(2R)-2-methylpiperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea

1-(2-methoxy-4-nitrophenyl)-3-[5-[(2R)-2-methylpiperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea (PubChem CID 92678651) has the molecular formula C16H20N6O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is 1-(2-methoxy-4-nitrophenyl)-3-[5-[(2R)-2-methylpiperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(2-methoxy-4-nitrophenyl)-3-[5-[(2R)-2-methylpiperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea
PubChem CID92678651
Molecular FormulaC16H20N6O4S
Molecular Weight392.44 g/mol
Exact Mass392.13
IUPAC Name1-(2-methoxy-4-nitrophenyl)-3-[5-[(2R)-2-methylpiperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)Nc1nnc(N2CCCC[C@H]2C)s1
InChIInChI=1S/C16H20N6O4S/c1-10-5-3-4-8-21(10)16-20-19-15(27-16)18-14(23)17-12-7-6-11(22(24)25)9-13(12)26-2/h6-7,9-10H,3-5,8H2,1-2H3,(H2,17,18,19,23)/t10-/m1/s1
InChIKeyJRAAVSMDQWENJQ-SNVBAGLBSA-N
XLogP3.48
TPSA122.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.48
H-Bond Donors ≤ 52
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'}

Analyze 1-(2-methoxy-4-nitrophenyl)-3-[5-[(2R)-2-methylpiperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,5-dichlorophenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
CID 22510748
1-(4-bromo-3-methylphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
CID 22510750
1-[5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-(2-methoxy-5-nitrophenyl)urea
CID 46271131
1-(2-methoxy-4-nitrophenyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
CID 2957594
1-cyclopropyl-3-(2-methoxy-4-nitrophenyl)urea
CID 108887567
2-(azepan-1-yl)-N-(2-methoxy-4-nitrophenyl)-2-oxoacetamide
CID 108512934
1-(3,4-dichlorophenyl)-3-(2-methoxy-4-nitrophenyl)urea
CID 2963634
1-[(E)-2-cyclopentylethenyl]-3-(2-methoxy-4-nitrophenyl)urea
CID 108911715
1-(2-methoxy-4-nitrophenyl)-3-(2-sulfanylphenyl)urea
CID 108886341
(2Z)-N-(2-methoxy-4-nitrophenyl)-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethoxy]iminoacetamide
CID 7667489
(2Z)-N-(2-methoxy-4-nitrophenyl)-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethoxy]iminoacetamide
CID 7667491
N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide
CID 19653667

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-4-nitrophenyl)-3-[5-[(2R)-2-methylpiperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(2-methoxy-4-nitrophenyl)-3-[5-[(2R)-2-methylpiperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea (CID 92678651) is 1-(2-methoxy-4-nitrophenyl)-3-[5-[(2R)-2-methylpiperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(2-methoxy-4-nitrophenyl)-3-[5-[(2R)-2-methylpiperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(2-methoxy-4-nitrophenyl)-3-[5-[(2R)-2-methylpiperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea is COc1cc([N+](=O)[O-])ccc1NC(=O)Nc1nnc(N2CCCC[C@H]2C)s1.
What is the InChIKey of 1-(2-methoxy-4-nitrophenyl)-3-[5-[(2R)-2-methylpiperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is JRAAVSMDQWENJQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H20N6O4S/c1-10-5-3-4-8-21(10)16-20-19-15(27-16)18-14(23)17-12-7-6-11(22(24)25)9-13(12)26-2/h6-7,9-10H,3-5,8H2,1-2H3,(H2,17,18,19,23)/t10-/m1/s1.
What are the key properties of 1-(2-methoxy-4-nitrophenyl)-3-[5-[(2R)-2-methylpiperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea?
1-(2-methoxy-4-nitrophenyl)-3-[5-[(2R)-2-methylpiperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 392.44 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-4-nitrophenyl)-3-[5-[(2R)-2-methylpiperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 92678651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).