1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-[(E)-(2,6-dichlorophenyl)methylideneamino]urea

C25H20Cl2N8O2S — CID 162668319

IUPAC1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-[(E)-(2,6-dichlorophenyl)methylideneamino]urea
SMILESN#Cc1c(N2CCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(NC(=O)N/N=C/c2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C25H20Cl2N8O2S/c26-19-2-1-3-20(27)18(19)13-30-34-25(36)32-16-6-4-15(5-7-16)21-17(12-28)24(35-8-10-37-11-9-35)38-22(21)23-29-14-31-33-23/h1-7,13-14H,8-11H2,(H,29,31,33)(H2,32,34,36)/b30-13+
InChIKeyDJNJYSLZRUKJQC-VVEOGCPPSA-N
MW567.46 g/mol
LogP5.37
Rot. Bonds6

About 1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-[(E)-(2,6-dichlorophenyl)methylideneamino]urea

1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-[(E)-(2,6-dichlorophenyl)methylideneamino]urea (PubChem CID 162668319) has the molecular formula C25H20Cl2N8O2S and a molecular weight of 567.46 g/mol. Its IUPAC name is 1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-[(E)-(2,6-dichlorophenyl)methylideneamino]urea.

Molecular Properties

Compound Name1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-[(E)-(2,6-dichlorophenyl)methylideneamino]urea
PubChem CID162668319
Molecular FormulaC25H20Cl2N8O2S
Molecular Weight567.46 g/mol
Exact Mass566.08
IUPAC Name1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-[(E)-(2,6-dichlorophenyl)methylideneamino]urea
SMILESN#Cc1c(N2CCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(NC(=O)N/N=C/c2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C25H20Cl2N8O2S/c26-19-2-1-3-20(27)18(19)13-30-34-25(36)32-16-6-4-15(5-7-16)21-17(12-28)24(35-8-10-37-11-9-35)38-22(21)23-29-14-31-33-23/h1-7,13-14H,8-11H2,(H,29,31,33)(H2,32,34,36)/b30-13+
InChIKeyDJNJYSLZRUKJQC-VVEOGCPPSA-N
XLogP5.37
TPSA131.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.46
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-[(E)-(2,6-dichlorophenyl)methylideneamino]urea?
The IUPAC name of 1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-[(E)-(2,6-dichlorophenyl)methylideneamino]urea (CID 162668319) is 1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-[(E)-(2,6-dichlorophenyl)methylideneamino]urea.
What is the SMILES notation for 1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-[(E)-(2,6-dichlorophenyl)methylideneamino]urea?
The canonical SMILES for 1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-[(E)-(2,6-dichlorophenyl)methylideneamino]urea is N#Cc1c(N2CCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(NC(=O)N/N=C/c2c(Cl)cccc2Cl)cc1.
What is the InChIKey of 1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-[(E)-(2,6-dichlorophenyl)methylideneamino]urea?
The InChIKey is DJNJYSLZRUKJQC-VVEOGCPPSA-N. The full InChI is InChI=1S/C25H20Cl2N8O2S/c26-19-2-1-3-20(27)18(19)13-30-34-25(36)32-16-6-4-15(5-7-16)21-17(12-28)24(35-8-10-37-11-9-35)38-22(21)23-29-14-31-33-23/h1-7,13-14H,8-11H2,(H,29,31,33)(H2,32,34,36)/b30-13+.
What are the key properties of 1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-[(E)-(2,6-dichlorophenyl)methylideneamino]urea?
1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-[(E)-(2,6-dichlorophenyl)methylideneamino]urea has a molecular weight of 567.46 g/mol, XLogP of 5.37, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-[(E)-(2,6-dichlorophenyl)methylideneamino]urea is sourced from PubChem (CID 162668319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).