2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide

C19H24N6O2S3 — CID 2920044

IUPAC2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide
SMILESCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NCCN1CCOCC1
InChIInChI=1S/C19H24N6O2S3/c1-24-16(12-29-19-21-14-4-2-3-5-15(14)30-19)22-23-18(24)28-13-17(26)20-6-7-25-8-10-27-11-9-25/h2-5H,6-13H2,1H3,(H,20,26)
InChIKeyWNHHDFPAYMIDSZ-UHFFFAOYSA-N
MW464.64 g/mol
LogP2.26
Rot. Bonds9

About 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide

2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 2920044) has the molecular formula C19H24N6O2S3 and a molecular weight of 464.64 g/mol. Its IUPAC name is 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide
PubChem CID2920044
Molecular FormulaC19H24N6O2S3
Molecular Weight464.64 g/mol
Exact Mass464.11
IUPAC Name2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide
SMILESCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NCCN1CCOCC1
InChIInChI=1S/C19H24N6O2S3/c1-24-16(12-29-19-21-14-4-2-3-5-15(14)30-19)22-23-18(24)28-13-17(26)20-6-7-25-8-10-27-11-9-25/h2-5H,6-13H2,1H3,(H,20,26)
InChIKeyWNHHDFPAYMIDSZ-UHFFFAOYSA-N
XLogP2.26
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide with MolForge

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Related Compounds

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
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
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
2-[5-(Benzothiazol-2-ylsulfanylmethyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-pyridin-2-ylmethyl-acetamide
CID 1629837
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1746420
2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 4111713
1-(2-Morpholin-4-ylethyl)-3-[6-([1,2,4]triazolo[4,3-b]pyridazin-3-ylsulfanyl)-1,3-benzothiazol-2-yl]urea
CID 25182859
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 1617603
2-(4-{[1-(2-Methoxy-ethyl)-1H-tetrazol-5-yl]-thiophen-2-yl-methyl}-piperazin-1-yl)-benzothiazole
CID 655073
2-({4-allyl-5-[(1,3-benzothiazol-2-ylthio)methyl]-4H-1,2,4-triazol-3-yl}thio)-N-benzylacetamide
CID 1632798
N-(2-{[2-(cyclopropylamino)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-yl)-2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1943770
N-1,3-benzothiazol-2-yl-2-({5-[(ethylthio)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)acetamide
CID 2233856

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide?
The IUPAC name of 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide (CID 2920044) is 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide.
What is the SMILES notation for 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide?
The canonical SMILES for 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide is Cn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NCCN1CCOCC1.
What is the InChIKey of 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide?
The InChIKey is WNHHDFPAYMIDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O2S3/c1-24-16(12-29-19-21-14-4-2-3-5-15(14)30-19)22-23-18(24)28-13-17(26)20-6-7-25-8-10-27-11-9-25/h2-5H,6-13H2,1H3,(H,20,26).
What are the key properties of 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide?
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 464.64 g/mol, XLogP of 2.26, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 2920044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).