2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

C15H21N5OS2 — CID 3212524

IUPAC2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESCCCc1nnc(SCC(=O)Nc2nc3c(s2)CCCC3)n1C
InChIInChI=1S/C15H21N5OS2/c1-3-6-12-18-19-15(20(12)2)22-9-13(21)17-14-16-10-7-4-5-8-11(10)23-14/h3-9H2,1-2H3,(H,16,17,21)
InChIKeyMFGQGGBQAZWAQE-UHFFFAOYSA-N
MW351.50 g/mol
LogP2.83
Rot. Bonds6

About 2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 3212524) has the molecular formula C15H21N5OS2 and a molecular weight of 351.50 g/mol. Its IUPAC name is 2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
PubChem CID3212524
Molecular FormulaC15H21N5OS2
Molecular Weight351.50 g/mol
Exact Mass351.12
IUPAC Name2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESCCCc1nnc(SCC(=O)Nc2nc3c(s2)CCCC3)n1C
InChIInChI=1S/C15H21N5OS2/c1-3-6-12-18-19-15(20(12)2)22-9-13(21)17-14-16-10-7-4-5-8-11(10)23-14/h3-9H2,1-2H3,(H,16,17,21)
InChIKeyMFGQGGBQAZWAQE-UHFFFAOYSA-N
XLogP2.83
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 649211
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 7254526
2-phenylsulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 2931402
2-(4-methoxyphenyl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 41320506
2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 3189509
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)pentanamide
CID 33039661
2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 3193216
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 1405239
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 6412093
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)-2-(4-methylpiperazin-1-yl)acetamide
CID 30376724
2-[(4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 4263721
N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-methoxyacetamide
CID 47379488

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (CID 3212524) is 2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is CCCc1nnc(SCC(=O)Nc2nc3c(s2)CCCC3)n1C.
What is the InChIKey of 2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is MFGQGGBQAZWAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5OS2/c1-3-6-12-18-19-15(20(12)2)22-9-13(21)17-14-16-10-7-4-5-8-11(10)23-14/h3-9H2,1-2H3,(H,16,17,21).
What are the key properties of 2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 351.50 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 3212524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).