1-[6-[[6-(cyclohexylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea

C25H31N9O2S2 — CID 46862134

IUPAC1-[6-[[6-(cyclohexylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea
SMILESO=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(NC5CCCCC5)nn34)cc2s1
InChIInChI=1S/C25H31N9O2S2/c35-23(26-10-11-33-12-14-36-15-13-33)29-24-28-19-7-6-18(16-20(19)38-24)37-25-31-30-22-9-8-21(32-34(22)25)27-17-4-2-1-3-5-17/h6-9,16-17H,1-5,10-15H2,(H,27,32)(H2,26,28,29,35)
InChIKeyVBIKDDWKDFQSGC-UHFFFAOYSA-N
MW553.72 g/mol
LogP4.08
Rot. Bonds8

About 1-[6-[[6-(cyclohexylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea

1-[6-[[6-(cyclohexylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea (PubChem CID 46862134) has the molecular formula C25H31N9O2S2 and a molecular weight of 553.72 g/mol. Its IUPAC name is 1-[6-[[6-(cyclohexylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name1-[6-[[6-(cyclohexylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea
PubChem CID46862134
Molecular FormulaC25H31N9O2S2
Molecular Weight553.72 g/mol
Exact Mass553.20
IUPAC Name1-[6-[[6-(cyclohexylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea
SMILESO=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(NC5CCCCC5)nn34)cc2s1
InChIInChI=1S/C25H31N9O2S2/c35-23(26-10-11-33-12-14-36-15-13-33)29-24-28-19-7-6-18(16-20(19)38-24)37-25-31-30-22-9-8-21(32-34(22)25)27-17-4-2-1-3-5-17/h6-9,16-17H,1-5,10-15H2,(H,27,32)(H2,26,28,29,35)
InChIKeyVBIKDDWKDFQSGC-UHFFFAOYSA-N
XLogP4.08
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.72
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-[6-[[6-(cyclohexylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[6-(cyclohexylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea?
The IUPAC name of 1-[6-[[6-(cyclohexylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea (CID 46862134) is 1-[6-[[6-(cyclohexylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea.
What is the SMILES notation for 1-[6-[[6-(cyclohexylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea?
The canonical SMILES for 1-[6-[[6-(cyclohexylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea is O=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(NC5CCCCC5)nn34)cc2s1.
What is the InChIKey of 1-[6-[[6-(cyclohexylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea?
The InChIKey is VBIKDDWKDFQSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N9O2S2/c35-23(26-10-11-33-12-14-36-15-13-33)29-24-28-19-7-6-18(16-20(19)38-24)37-25-31-30-22-9-8-21(32-34(22)25)27-17-4-2-1-3-5-17/h6-9,16-17H,1-5,10-15H2,(H,27,32)(H2,26,28,29,35).
What are the key properties of 1-[6-[[6-(cyclohexylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea?
1-[6-[[6-(cyclohexylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea has a molecular weight of 553.72 g/mol, XLogP of 4.08, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[6-(cyclohexylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 46862134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).