N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide

C22H23N5OS2 — CID 41236914

IUPACN-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
SMILESCc1nnc(SCC(=O)N(C)[C@H](C)c2nc3ccccc3s2)n1Cc1ccccc1
InChIInChI=1S/C22H23N5OS2/c1-15(21-23-18-11-7-8-12-19(18)30-21)26(3)20(28)14-29-22-25-24-16(2)27(22)13-17-9-5-4-6-10-17/h4-12,15H,13-14H2,1-3H3/t15-/m1/s1
InChIKeyGIENWKLLVLEPKR-OAHLLOKOSA-N
MW437.59 g/mol
LogP4.56
Rot. Bonds7

About N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide

N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide (PubChem CID 41236914) has the molecular formula C22H23N5OS2 and a molecular weight of 437.59 g/mol. Its IUPAC name is N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
PubChem CID41236914
Molecular FormulaC22H23N5OS2
Molecular Weight437.59 g/mol
Exact Mass437.13
IUPAC NameN-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
SMILESCc1nnc(SCC(=O)N(C)[C@H](C)c2nc3ccccc3s2)n1Cc1ccccc1
InChIInChI=1S/C22H23N5OS2/c1-15(21-23-18-11-7-8-12-19(18)30-21)26(3)20(28)14-29-22-25-24-16(2)27(22)13-17-9-5-4-6-10-17/h4-12,15H,13-14H2,1-3H3/t15-/m1/s1
InChIKeyGIENWKLLVLEPKR-OAHLLOKOSA-N
XLogP4.56
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 41081245
N-benzhydryl-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 35794693
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17446600
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 40987912
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide
CID 16563890
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 78764212
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 24674349
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 41104281
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 8515212
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 43051224
3-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide
CID 119952797
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetamide
CID 40818676

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The IUPAC name of 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) is N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The canonical SMILES for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide is Cc1nnc(SCC(=O)N(C)[C@H](C)c2nc3ccccc3s2)n1Cc1ccccc1.
What is the InChIKey of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The InChIKey is GIENWKLLVLEPKR-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H23N5OS2/c1-15(21-23-18-11-7-8-12-19(18)30-21)26(3)20(28)14-29-22-25-24-16(2)27(22)13-17-9-5-4-6-10-17/h4-12,15H,13-14H2,1-3H3/t15-/m1/s1.
What are the key properties of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide has a molecular weight of 437.59 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide is sourced from PubChem (CID 41236914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).