N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide

C20H26N6O2S2 — CID 6489368

IUPACN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide
SMILESCCOc1ccc2nc(NC(=O)CN3CCCC(c4nnc(SC)n4C)C3)sc2c1
InChIInChI=1S/C20H26N6O2S2/c1-4-28-14-7-8-15-16(10-14)30-19(21-15)22-17(27)12-26-9-5-6-13(11-26)18-23-24-20(29-3)25(18)2/h7-8,10,13H,4-6,9,11-12H2,1-3H3,(H,21,22,27)
InChIKeyPAXQPPFFQQCAGE-UHFFFAOYSA-N
MW446.60 g/mol
LogP3.36
Rot. Bonds7

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide (PubChem CID 6489368) has the molecular formula C20H26N6O2S2 and a molecular weight of 446.60 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide
PubChem CID6489368
Molecular FormulaC20H26N6O2S2
Molecular Weight446.60 g/mol
Exact Mass446.16
IUPAC NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide
SMILESCCOc1ccc2nc(NC(=O)CN3CCCC(c4nnc(SC)n4C)C3)sc2c1
InChIInChI=1S/C20H26N6O2S2/c1-4-28-14-7-8-15-16(10-14)30-19(21-15)22-17(27)12-26-9-5-6-13(11-26)18-23-24-20(29-3)25(18)2/h7-8,10,13H,4-6,9,11-12H2,1-3H3,(H,21,22,27)
InChIKeyPAXQPPFFQQCAGE-UHFFFAOYSA-N
XLogP3.36
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]acetamide
CID 167869533
2-[(3S)-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 7451211
N-cyclopropyl-1-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidine-4-carboxamide
CID 55916766
2-(4-benzylpiperazin-1-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 17066517
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]acetamide
CID 6489647
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(5S,6S)-6-hydroxy-1-(2-phenylethyl)-1,8-diazaspiro[4.5]decan-8-yl]acetamide
CID 155988682
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]acetamide
CID 110162579
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
2-(2,2-dimethylmorpholin-4-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 37403117
3-(cyclopropylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 60842453
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(5S,6R)-6-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]acetamide
CID 125009204
2-[4-(4-chlorobenzoyl)piperazin-1-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 24674567

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide?
The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide (CID 6489368) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide.
What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide?
The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide is CCOc1ccc2nc(NC(=O)CN3CCCC(c4nnc(SC)n4C)C3)sc2c1.
What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide?
The InChIKey is PAXQPPFFQQCAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2S2/c1-4-28-14-7-8-15-16(10-14)30-19(21-15)22-17(27)12-26-9-5-6-13(11-26)18-23-24-20(29-3)25(18)2/h7-8,10,13H,4-6,9,11-12H2,1-3H3,(H,21,22,27).
What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide?
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide has a molecular weight of 446.60 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide is sourced from PubChem (CID 6489368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).