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

C22H22N6OS2 — CID 41133986

IUPACN-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
SMILESC[C@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(-c2cccnc2)n1C1CC1
InChIInChI=1S/C22H22N6OS2/c1-14(21-24-17-7-3-4-8-18(17)31-21)27(2)19(29)13-30-22-26-25-20(28(22)16-9-10-16)15-6-5-11-23-12-15/h3-8,11-12,14,16H,9-10,13H2,1-2H3/t14-/m1/s1
InChIKeyLNLVBPHFFOYPHH-CQSZACIVSA-N
MW450.59 g/mol
LogP4.60
Rot. Bonds7

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

N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide (PubChem CID 41133986) has the molecular formula C22H22N6OS2 and a molecular weight of 450.59 g/mol. Its IUPAC name is N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
PubChem CID41133986
Molecular FormulaC22H22N6OS2
Molecular Weight450.59 g/mol
Exact Mass450.13
IUPAC NameN-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
SMILESC[C@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(-c2cccnc2)n1C1CC1
InChIInChI=1S/C22H22N6OS2/c1-14(21-24-17-7-3-4-8-18(17)31-21)27(2)19(29)13-30-22-26-25-20(28(22)16-9-10-16)15-6-5-11-23-12-15/h3-8,11-12,14,16H,9-10,13H2,1-2H3/t14-/m1/s1
InChIKeyLNLVBPHFFOYPHH-CQSZACIVSA-N
XLogP4.60
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 8515212
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylacetamide
CID 8917020
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 24674349
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-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 41236914
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-2-phenylpropyl]acetamide
CID 8917724
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 8836108
N-cyclopropyl-2-[[2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetamide
CID 8918184
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 8917309
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
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8917296
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 40791826

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The IUPAC name of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide (CID 41133986) is N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-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-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The canonical SMILES for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide is C[C@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(-c2cccnc2)n1C1CC1.
What is the InChIKey of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The InChIKey is LNLVBPHFFOYPHH-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22N6OS2/c1-14(21-24-17-7-3-4-8-18(17)31-21)27(2)19(29)13-30-22-26-25-20(28(22)16-9-10-16)15-6-5-11-23-12-15/h3-8,11-12,14,16H,9-10,13H2,1-2H3/t14-/m1/s1.
What are the key properties of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide has a molecular weight of 450.59 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide is sourced from PubChem (CID 41133986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).