1-[4-cyano-3-(4-nitrophenyl)-1,2-thiazol-5-yl]-3-(3-morpholin-4-ylpropyl)urea

C18H20N6O4S — CID 86689218

IUPAC1-[4-cyano-3-(4-nitrophenyl)-1,2-thiazol-5-yl]-3-(3-morpholin-4-ylpropyl)urea
SMILESN#Cc1c(-c2ccc([N+](=O)[O-])cc2)nsc1NC(=O)NCCCN1CCOCC1
InChIInChI=1S/C18H20N6O4S/c19-12-15-16(13-2-4-14(5-3-13)24(26)27)22-29-17(15)21-18(25)20-6-1-7-23-8-10-28-11-9-23/h2-5H,1,6-11H2,(H2,20,21,25)
InChIKeyOTJPHAIMMGMIRL-UHFFFAOYSA-N
MW416.46 g/mol
LogP2.43
Rot. Bonds7

About 1-[4-cyano-3-(4-nitrophenyl)-1,2-thiazol-5-yl]-3-(3-morpholin-4-ylpropyl)urea

1-[4-cyano-3-(4-nitrophenyl)-1,2-thiazol-5-yl]-3-(3-morpholin-4-ylpropyl)urea (PubChem CID 86689218) has the molecular formula C18H20N6O4S and a molecular weight of 416.46 g/mol. Its IUPAC name is 1-[4-cyano-3-(4-nitrophenyl)-1,2-thiazol-5-yl]-3-(3-morpholin-4-ylpropyl)urea.

Molecular Properties

Compound Name1-[4-cyano-3-(4-nitrophenyl)-1,2-thiazol-5-yl]-3-(3-morpholin-4-ylpropyl)urea
PubChem CID86689218
Molecular FormulaC18H20N6O4S
Molecular Weight416.46 g/mol
Exact Mass416.13
IUPAC Name1-[4-cyano-3-(4-nitrophenyl)-1,2-thiazol-5-yl]-3-(3-morpholin-4-ylpropyl)urea
SMILESN#Cc1c(-c2ccc([N+](=O)[O-])cc2)nsc1NC(=O)NCCCN1CCOCC1
InChIInChI=1S/C18H20N6O4S/c19-12-15-16(13-2-4-14(5-3-13)24(26)27)22-29-17(15)21-18(25)20-6-1-7-23-8-10-28-11-9-23/h2-5H,1,6-11H2,(H2,20,21,25)
InChIKeyOTJPHAIMMGMIRL-UHFFFAOYSA-N
XLogP2.43
TPSA133.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.43
H-Bond Donors ≤ 52
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'}

Analyze 1-[4-cyano-3-(4-nitrophenyl)-1,2-thiazol-5-yl]-3-(3-morpholin-4-ylpropyl)urea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-3-(4-nitrophenyl)-1,2-thiazol-5-yl]-3-(3-morpholin-4-ylpropyl)urea?
The IUPAC name of 1-[4-cyano-3-(4-nitrophenyl)-1,2-thiazol-5-yl]-3-(3-morpholin-4-ylpropyl)urea (CID 86689218) is 1-[4-cyano-3-(4-nitrophenyl)-1,2-thiazol-5-yl]-3-(3-morpholin-4-ylpropyl)urea.
What is the SMILES notation for 1-[4-cyano-3-(4-nitrophenyl)-1,2-thiazol-5-yl]-3-(3-morpholin-4-ylpropyl)urea?
The canonical SMILES for 1-[4-cyano-3-(4-nitrophenyl)-1,2-thiazol-5-yl]-3-(3-morpholin-4-ylpropyl)urea is N#Cc1c(-c2ccc([N+](=O)[O-])cc2)nsc1NC(=O)NCCCN1CCOCC1.
What is the InChIKey of 1-[4-cyano-3-(4-nitrophenyl)-1,2-thiazol-5-yl]-3-(3-morpholin-4-ylpropyl)urea?
The InChIKey is OTJPHAIMMGMIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O4S/c19-12-15-16(13-2-4-14(5-3-13)24(26)27)22-29-17(15)21-18(25)20-6-1-7-23-8-10-28-11-9-23/h2-5H,1,6-11H2,(H2,20,21,25).
What are the key properties of 1-[4-cyano-3-(4-nitrophenyl)-1,2-thiazol-5-yl]-3-(3-morpholin-4-ylpropyl)urea?
1-[4-cyano-3-(4-nitrophenyl)-1,2-thiazol-5-yl]-3-(3-morpholin-4-ylpropyl)urea has a molecular weight of 416.46 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyano-3-(4-nitrophenyl)-1,2-thiazol-5-yl]-3-(3-morpholin-4-ylpropyl)urea is sourced from PubChem (CID 86689218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).