N-(1,3-benzothiazol-2-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide

C19H21N5OS2 — CID 27630692

IUPACN-(1,3-benzothiazol-2-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide
SMILESCCN(C(=O)CSc1nnc(C2CC2)n1C1CC1)c1nc2ccccc2s1
InChIInChI=1S/C19H21N5OS2/c1-2-23(18-20-14-5-3-4-6-15(14)27-18)16(25)11-26-19-22-21-17(12-7-8-12)24(19)13-9-10-13/h3-6,12-13H,2,7-11H2,1H3
InChIKeyPGDKCFZHXHTNQY-UHFFFAOYSA-N
MW399.55 g/mol
LogP4.25
Rot. Bonds7

About N-(1,3-benzothiazol-2-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide

N-(1,3-benzothiazol-2-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide (PubChem CID 27630692) has the molecular formula C19H21N5OS2 and a molecular weight of 399.55 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide
PubChem CID27630692
Molecular FormulaC19H21N5OS2
Molecular Weight399.55 g/mol
Exact Mass399.12
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide
SMILESCCN(C(=O)CSc1nnc(C2CC2)n1C1CC1)c1nc2ccccc2s1
InChIInChI=1S/C19H21N5OS2/c1-2-23(18-20-14-5-3-4-6-15(14)27-18)16(25)11-26-19-22-21-17(12-7-8-12)24(19)13-9-10-13/h3-6,12-13H,2,7-11H2,1H3
InChIKeyPGDKCFZHXHTNQY-UHFFFAOYSA-N
XLogP4.25
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.55
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
N-(1,3-benzothiazol-2-yl)-2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-ethylacetamide
CID 27094684
N-(2-cyanoethyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 7664618
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 9027130
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 17390631
(2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-2-phenylacetamide
CID 8515312
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-N-naphthalen-1-ylacetamide
CID 2105404
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 7665858
N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(2-methylpiperidin-1-yl)acetamide
CID 78815678
2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-ethylamino]-N-ethylacetamide
CID 9379178
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17398587
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 8970207

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide (CID 27630692) is N-(1,3-benzothiazol-2-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide is CCN(C(=O)CSc1nnc(C2CC2)n1C1CC1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide?
The InChIKey is PGDKCFZHXHTNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS2/c1-2-23(18-20-14-5-3-4-6-15(14)27-18)16(25)11-26-19-22-21-17(12-7-8-12)24(19)13-9-10-13/h3-6,12-13H,2,7-11H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide?
N-(1,3-benzothiazol-2-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide has a molecular weight of 399.55 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide is sourced from PubChem (CID 27630692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).