N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H23N5O2S2 — CID 17483315

IUPACN-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccccc1OCc1nc(SCC(=O)N(C)C(C)c2nc3ccccc3s2)n[nH]1
InChIInChI=1S/C22H23N5O2S2/c1-14-8-4-6-10-17(14)29-12-19-24-22(26-25-19)30-13-20(28)27(3)15(2)21-23-16-9-5-7-11-18(16)31-21/h4-11,15H,12-13H2,1-3H3,(H,24,25,26)
InChIKeyKVXRXBJUVIZMDW-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.61
Rot. Bonds8

About N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17483315) has the molecular formula C22H23N5O2S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID17483315
Molecular FormulaC22H23N5O2S2
Molecular Weight453.59 g/mol
Exact Mass453.13
IUPAC NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccccc1OCc1nc(SCC(=O)N(C)C(C)c2nc3ccccc3s2)n[nH]1
InChIInChI=1S/C22H23N5O2S2/c1-14-8-4-6-10-17(14)29-12-19-24-22(26-25-19)30-13-20(28)27(3)15(2)21-23-16-9-5-7-11-18(16)31-21/h4-11,15H,12-13H2,1-3H3,(H,24,25,26)
InChIKeyKVXRXBJUVIZMDW-UHFFFAOYSA-N
XLogP4.61
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-methylphenoxy)acetamide
CID 9415667
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 16563872
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-ethoxyphenyl)sulfanyl-N-methylacetamide
CID 9469167
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-methylphenyl)acetamide
CID 9469055
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(2-methoxyphenyl)-N-methylacetamide
CID 9468827
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-propoxyphenoxy)acetamide
CID 9468803
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 41236914
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17446600
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide
CID 16563890
[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 8602522
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 25473838
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(4-nitrophenyl)sulfanylacetamide
CID 46452321

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17483315) is N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccccc1OCc1nc(SCC(=O)N(C)C(C)c2nc3ccccc3s2)n[nH]1.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is KVXRXBJUVIZMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S2/c1-14-8-4-6-10-17(14)29-12-19-24-22(26-25-19)30-13-20(28)27(3)15(2)21-23-16-9-5-7-11-18(16)31-21/h4-11,15H,12-13H2,1-3H3,(H,24,25,26).
What are the key properties of N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 453.59 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17483315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).