N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide

C18H21N5O2S2 — CID 9323601

IUPACN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
SMILESCCOc1ccc2nc(NC(=O)CSc3nnc4n3CCCCC4)sc2c1
InChIInChI=1S/C18H21N5O2S2/c1-2-25-12-7-8-13-14(10-12)27-17(19-13)20-16(24)11-26-18-22-21-15-6-4-3-5-9-23(15)18/h7-8,10H,2-6,9,11H2,1H3,(H,19,20,24)
InChIKeyHBIBWCTYOYZKEL-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.74
Rot. Bonds6

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide (PubChem CID 9323601) has the molecular formula C18H21N5O2S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
PubChem CID9323601
Molecular FormulaC18H21N5O2S2
Molecular Weight403.53 g/mol
Exact Mass403.11
IUPAC NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
SMILESCCOc1ccc2nc(NC(=O)CSc3nnc4n3CCCCC4)sc2c1
InChIInChI=1S/C18H21N5O2S2/c1-2-25-12-7-8-13-14(10-12)27-17(19-13)20-16(24)11-26-18-22-21-15-6-4-3-5-9-23(15)18/h7-8,10H,2-6,9,11H2,1H3,(H,19,20,24)
InChIKeyHBIBWCTYOYZKEL-UHFFFAOYSA-N
XLogP3.74
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide with MolForge

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Related Compounds

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 3994330
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 8674496
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17455130
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 1374059
2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 3189982
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-piperidin-1-ium-1-ylacetamide
CID 7992190
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 54409195
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135427762
2-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 23971278
3-(cyclopropylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 60842453
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]acetamide
CID 167869533
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(propan-2-ylamino)propanamide
CID 60852509

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide?
The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide (CID 9323601) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide.
What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide?
The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide is CCOc1ccc2nc(NC(=O)CSc3nnc4n3CCCCC4)sc2c1.
What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide?
The InChIKey is HBIBWCTYOYZKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S2/c1-2-25-12-7-8-13-14(10-12)27-17(19-13)20-16(24)11-26-18-22-21-15-6-4-3-5-9-23(15)18/h7-8,10H,2-6,9,11H2,1H3,(H,19,20,24).
What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide?
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide has a molecular weight of 403.53 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide is sourced from PubChem (CID 9323601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).