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

C22H25N9O2S2 — CID 46862135

IUPAC1-[6-[[6-(cyclopropylamino)-[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(NC5CC5)nn34)cc2s1
InChIInChI=1S/C22H25N9O2S2/c32-20(23-7-8-30-9-11-33-12-10-30)26-21-25-16-4-3-15(13-17(16)35-21)34-22-28-27-19-6-5-18(29-31(19)22)24-14-1-2-14/h3-6,13-14H,1-2,7-12H2,(H,24,29)(H2,23,25,26,32)
InChIKeyMRFFMALERXPRTF-UHFFFAOYSA-N
MW511.64 g/mol
LogP2.91
Rot. Bonds8

About 1-[6-[[6-(cyclopropylamino)-[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-(cyclopropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea (PubChem CID 46862135) has the molecular formula C22H25N9O2S2 and a molecular weight of 511.64 g/mol. Its IUPAC name is 1-[6-[[6-(cyclopropylamino)-[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-(cyclopropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea
PubChem CID46862135
Molecular FormulaC22H25N9O2S2
Molecular Weight511.64 g/mol
Exact Mass511.16
IUPAC Name1-[6-[[6-(cyclopropylamino)-[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(NC5CC5)nn34)cc2s1
InChIInChI=1S/C22H25N9O2S2/c32-20(23-7-8-30-9-11-33-12-10-30)26-21-25-16-4-3-15(13-17(16)35-21)34-22-28-27-19-6-5-18(29-31(19)22)24-14-1-2-14/h3-6,13-14H,1-2,7-12H2,(H,24,29)(H2,23,25,26,32)
InChIKeyMRFFMALERXPRTF-UHFFFAOYSA-N
XLogP2.91
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.64
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-[6-[[6-(cyclopropylamino)-[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-(cyclopropylamino)-[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-(cyclopropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea (CID 46862135) is 1-[6-[[6-(cyclopropylamino)-[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-(cyclopropylamino)-[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-(cyclopropylamino)-[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(NC5CC5)nn34)cc2s1.
What is the InChIKey of 1-[6-[[6-(cyclopropylamino)-[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 MRFFMALERXPRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N9O2S2/c32-20(23-7-8-30-9-11-33-12-10-30)26-21-25-16-4-3-15(13-17(16)35-21)34-22-28-27-19-6-5-18(29-31(19)22)24-14-1-2-14/h3-6,13-14H,1-2,7-12H2,(H,24,29)(H2,23,25,26,32).
What are the key properties of 1-[6-[[6-(cyclopropylamino)-[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-(cyclopropylamino)-[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 511.64 g/mol, XLogP of 2.91, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[6-(cyclopropylamino)-[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 46862135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).