1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-(3-fluorophenyl)urea

C24H20FN7O2S — CID 162670160

IUPAC1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-(3-fluorophenyl)urea
SMILESN#Cc1c(N2CCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(NC(=O)Nc2cccc(F)c2)cc1
InChIInChI=1S/C24H20FN7O2S/c25-16-2-1-3-18(12-16)30-24(33)29-17-6-4-15(5-7-17)20-19(13-26)23(32-8-10-34-11-9-32)35-21(20)22-27-14-28-31-22/h1-7,12,14H,8-11H2,(H,27,28,31)(H2,29,30,33)
InChIKeyVOZSNLRKJQNWAZ-UHFFFAOYSA-N
MW489.54 g/mol
LogP4.69
Rot. Bonds5

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

1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-(3-fluorophenyl)urea (PubChem CID 162670160) has the molecular formula C24H20FN7O2S and a molecular weight of 489.54 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-(3-fluorophenyl)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-(3-fluorophenyl)urea
PubChem CID162670160
Molecular FormulaC24H20FN7O2S
Molecular Weight489.54 g/mol
Exact Mass489.14
IUPAC Name1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-(3-fluorophenyl)urea
SMILESN#Cc1c(N2CCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(NC(=O)Nc2cccc(F)c2)cc1
InChIInChI=1S/C24H20FN7O2S/c25-16-2-1-3-18(12-16)30-24(33)29-17-6-4-15(5-7-17)20-19(13-26)23(32-8-10-34-11-9-32)35-21(20)22-27-14-28-31-22/h1-7,12,14H,8-11H2,(H,27,28,31)(H2,29,30,33)
InChIKeyVOZSNLRKJQNWAZ-UHFFFAOYSA-N
XLogP4.69
TPSA118.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-(3-fluorophenyl)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-(3-fluorophenyl)urea (CID 162670160) is 1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-(3-fluorophenyl)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-(3-fluorophenyl)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-(3-fluorophenyl)urea is N#Cc1c(N2CCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(NC(=O)Nc2cccc(F)c2)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-(3-fluorophenyl)urea?
The InChIKey is VOZSNLRKJQNWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN7O2S/c25-16-2-1-3-18(12-16)30-24(33)29-17-6-4-15(5-7-17)20-19(13-26)23(32-8-10-34-11-9-32)35-21(20)22-27-14-28-31-22/h1-7,12,14H,8-11H2,(H,27,28,31)(H2,29,30,33).
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-(3-fluorophenyl)urea?
1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-(3-fluorophenyl)urea has a molecular weight of 489.54 g/mol, XLogP of 4.69, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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-(3-fluorophenyl)urea is sourced from PubChem (CID 162670160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).