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

C24H29N9O3S2 — CID 46864494

IUPAC1-(2-morpholin-4-ylethyl)-3-[6-[[6-(oxan-4-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea
SMILESO=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(NC5CCOCC5)nn34)cc2s1
InChIInChI=1S/C24H29N9O3S2/c34-22(25-7-8-32-9-13-36-14-10-32)28-23-27-18-2-1-17(15-19(18)38-23)37-24-30-29-21-4-3-20(31-33(21)24)26-16-5-11-35-12-6-16/h1-4,15-16H,5-14H2,(H,26,31)(H2,25,27,28,34)
InChIKeyFPKOXMIYFSHEFU-UHFFFAOYSA-N
MW555.69 g/mol
LogP2.93
Rot. Bonds8

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

1-(2-morpholin-4-ylethyl)-3-[6-[[6-(oxan-4-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea (PubChem CID 46864494) has the molecular formula C24H29N9O3S2 and a molecular weight of 555.69 g/mol. Its IUPAC name is 1-(2-morpholin-4-ylethyl)-3-[6-[[6-(oxan-4-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-(2-morpholin-4-ylethyl)-3-[6-[[6-(oxan-4-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea
PubChem CID46864494
Molecular FormulaC24H29N9O3S2
Molecular Weight555.69 g/mol
Exact Mass555.18
IUPAC Name1-(2-morpholin-4-ylethyl)-3-[6-[[6-(oxan-4-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea
SMILESO=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(NC5CCOCC5)nn34)cc2s1
InChIInChI=1S/C24H29N9O3S2/c34-22(25-7-8-32-9-13-36-14-10-32)28-23-27-18-2-1-17(15-19(18)38-23)37-24-30-29-21-4-3-20(31-33(21)24)26-16-5-11-35-12-6-16/h1-4,15-16H,5-14H2,(H,26,31)(H2,25,27,28,34)
InChIKeyFPKOXMIYFSHEFU-UHFFFAOYSA-N
XLogP2.93
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.69
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-morpholin-4-ylethyl)-3-[6-[[6-(oxan-4-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-(2-morpholin-4-ylethyl)-3-[6-[[6-(oxan-4-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea (CID 46864494) is 1-(2-morpholin-4-ylethyl)-3-[6-[[6-(oxan-4-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-(2-morpholin-4-ylethyl)-3-[6-[[6-(oxan-4-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-(2-morpholin-4-ylethyl)-3-[6-[[6-(oxan-4-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea is O=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(NC5CCOCC5)nn34)cc2s1.
What is the InChIKey of 1-(2-morpholin-4-ylethyl)-3-[6-[[6-(oxan-4-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea?
The InChIKey is FPKOXMIYFSHEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N9O3S2/c34-22(25-7-8-32-9-13-36-14-10-32)28-23-27-18-2-1-17(15-19(18)38-23)37-24-30-29-21-4-3-20(31-33(21)24)26-16-5-11-35-12-6-16/h1-4,15-16H,5-14H2,(H,26,31)(H2,25,27,28,34).
What are the key properties of 1-(2-morpholin-4-ylethyl)-3-[6-[[6-(oxan-4-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea?
1-(2-morpholin-4-ylethyl)-3-[6-[[6-(oxan-4-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea has a molecular weight of 555.69 g/mol, XLogP of 2.93, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-morpholin-4-ylethyl)-3-[6-[[6-(oxan-4-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 46864494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).