N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide

C22H23N5OS2 — CID 1153504

IUPACN-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
SMILESCc1ccc2cc(C)c3nnc(SCC(=O)Nc4nc5c(s4)CCCC5)n3c2c1C
InChIInChI=1S/C22H23N5OS2/c1-12-8-9-15-10-13(2)20-25-26-22(27(20)19(15)14(12)3)29-11-18(28)24-21-23-16-6-4-5-7-17(16)30-21/h8-10H,4-7,11H2,1-3H3,(H,23,24,28)
InChIKeyQENGFDNPKKOBRU-UHFFFAOYSA-N
MW437.59 g/mol
LogP4.87
Rot. Bonds4

About N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide

N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide (PubChem CID 1153504) has the molecular formula C22H23N5OS2 and a molecular weight of 437.59 g/mol. Its IUPAC name is N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
PubChem CID1153504
Molecular FormulaC22H23N5OS2
Molecular Weight437.59 g/mol
Exact Mass437.13
IUPAC NameN-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
SMILESCc1ccc2cc(C)c3nnc(SCC(=O)Nc4nc5c(s4)CCCC5)n3c2c1C
InChIInChI=1S/C22H23N5OS2/c1-12-8-9-15-10-13(2)20-25-26-22(27(20)19(15)14(12)3)29-11-18(28)24-21-23-16-6-4-5-7-17(16)30-21/h8-10H,4-7,11H2,1-3H3,(H,23,24,28)
InChIKeyQENGFDNPKKOBRU-UHFFFAOYSA-N
XLogP4.87
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide with MolForge

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Related Compounds

N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-2-(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-acetamide
CID 1173156
N-(4,5,6,7-Tetrahydro-benzothiazol-2-yl)-2-(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-acetamide
CID 1173185
2-((5-Methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)thio)-N-(thiophen-2-ylmethyl)acetamide
CID 1184257
2-(4-Methyl-[1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-N-thiophen-2-ylmethyl-acetamide
CID 1374077
N-Benzothiazol-2-yl-2-(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-ylsulfanyl)-acetamide
CID 3227435
N-Benzothiazol-2-yl-2-(5,5-dimethyl-5,6-dihydro-[1,2,4]triazolo[3,4-a]isoquinolin-3-ylsulfanyl)-acetamide
CID 650241
2-(5-tert-Butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-ylsulfanyl)-N-(4-methyl-thiazol-2-yl)-acetamide
CID 3227432
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 5740367
2-(4,8-Dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-N-(4,5,6,7-tetrahydro-benzothiazol-2-yl)-acetamide
CID 1153414
N-(1,3-benzothiazol-2-yl)-2-[(4-naphthalen-1-yl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 76320942
N-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-naphthalen-1-yl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 76328169
N-(5-phenyl-1,2,4-thiadiazol-3-yl)-2-{[1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl}acetamide
CID 1280502

Frequently Asked Questions

What is the IUPAC name of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
The IUPAC name of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide (CID 1153504) is N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide is Cc1ccc2cc(C)c3nnc(SCC(=O)Nc4nc5c(s4)CCCC5)n3c2c1C.
What is the InChIKey of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
The InChIKey is QENGFDNPKKOBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5OS2/c1-12-8-9-15-10-13(2)20-25-26-22(27(20)19(15)14(12)3)29-11-18(28)24-21-23-16-6-4-5-7-17(16)30-21/h8-10H,4-7,11H2,1-3H3,(H,23,24,28).
What are the key properties of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide has a molecular weight of 437.59 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 1153504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).