N-cyclohexyl-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H23N5O2S2 — CID 5309158

IUPACN-cyclohexyl-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)NC1CCCCC1
InChIInChI=1S/C19H23N5O2S2/c1-23-16(11-24-14-9-5-6-10-15(14)28-19(24)26)21-22-18(23)27-12-17(25)20-13-7-3-2-4-8-13/h5-6,9-10,13H,2-4,7-8,11-12H2,1H3,(H,20,25)
InChIKeyCOMMGMXDNKZZDC-UHFFFAOYSA-N
MW417.56 g/mol
LogP2.78
Rot. Bonds6

About N-cyclohexyl-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-cyclohexyl-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 5309158) has the molecular formula C19H23N5O2S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is N-cyclohexyl-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID5309158
Molecular FormulaC19H23N5O2S2
Molecular Weight417.56 g/mol
Exact Mass417.13
IUPAC NameN-cyclohexyl-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)NC1CCCCC1
InChIInChI=1S/C19H23N5O2S2/c1-23-16(11-24-14-9-5-6-10-15(14)28-19(24)26)21-22-18(23)27-12-17(25)20-13-7-3-2-4-8-13/h5-6,9-10,13H,2-4,7-8,11-12H2,1H3,(H,20,25)
InChIKeyCOMMGMXDNKZZDC-UHFFFAOYSA-N
XLogP2.78
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-Cyclohexyl-2-[4-(4-fluoro-phenyl)-5-(methanesulfonylamino-methyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 645531
2-{4-Cyclohexyl-5-[(4-fluoro-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 649617
2-[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)thio]-N-(2-thienylmethyl)acetamide
CID 832346
3-((5-((2-morpholino-2-oxoethyl)thio)-4-phenyl-4H-1,2,4-triazol-3-yl)methyl)benzo[d]thiazol-2(3H)-one
CID 3240703
ethyl 2-((4-methyl-5-((2-oxobenzo[d]thiazol-3(2H)-yl)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate
CID 5307201
3-((5-((2-(indolin-1-yl)-2-oxoethyl)thio)-4-methyl-4H-1,2,4-triazol-3-yl)methyl)benzo[d]thiazol-2(3H)-one
CID 5307245
2-((4-methyl-5-((2-oxobenzo[d]thiazol-3(2H)-yl)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-phenylacetamide
CID 5307439
3-((5-(isopropylthio)-4-phenyl-4H-1,2,4-triazol-3-yl)methyl)benzo[d]thiazol-2(3H)-one
CID 5307735
ethyl 2-(2-((4-methyl-5-((2-oxobenzo[d]thiazol-3(2H)-yl)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)acetate
CID 5307844
ethyl 4-(2-((4-methyl-5-((2-oxobenzo[d]thiazol-3(2H)-yl)methyl)-4H-1,2,4-triazol-3-yl)thio)acetyl)piperazine-1-carboxylate
CID 5308034
2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]thio]-N-(phenylmethyl)acetamide
CID 5308342
2-((5-((2-oxobenzo[d]thiazol-3(2H)-yl)methyl)-4-phenethyl-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 5308352

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclohexyl-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 5309158) is N-cyclohexyl-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclohexyl-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is COMMGMXDNKZZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2S2/c1-23-16(11-24-14-9-5-6-10-15(14)28-19(24)26)21-22-18(23)27-12-17(25)20-13-7-3-2-4-8-13/h5-6,9-10,13H,2-4,7-8,11-12H2,1H3,(H,20,25).
What are the key properties of N-cyclohexyl-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-cyclohexyl-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 417.56 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 5309158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).