N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4S)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-methylacetamide

C22H25N3OS2 — CID 11935580

IUPACN-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4S)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-methylacetamide
SMILESC[C@H](c1nc2ccccc2s1)N(C)C(=O)CN1CCc2sccc2[C@@H]1C1CC1
InChIInChI=1S/C22H25N3OS2/c1-14(22-23-17-5-3-4-6-19(17)28-22)24(2)20(26)13-25-11-9-18-16(10-12-27-18)21(25)15-7-8-15/h3-6,10,12,14-15,21H,7-9,11,13H2,1-2H3/t14-,21+/m1/s1
InChIKeyJILLUIZZNALCHL-SZNDQCEHSA-N
MW411.60 g/mol
LogP4.89
Rot. Bonds5

About N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4S)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-methylacetamide

N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4S)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-methylacetamide (PubChem CID 11935580) has the molecular formula C22H25N3OS2 and a molecular weight of 411.60 g/mol. Its IUPAC name is N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4S)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4S)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-methylacetamide
PubChem CID11935580
Molecular FormulaC22H25N3OS2
Molecular Weight411.60 g/mol
Exact Mass411.14
IUPAC NameN-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4S)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-methylacetamide
SMILESC[C@H](c1nc2ccccc2s1)N(C)C(=O)CN1CCc2sccc2[C@@H]1C1CC1
InChIInChI=1S/C22H25N3OS2/c1-14(22-23-17-5-3-4-6-19(17)28-22)24(2)20(26)13-25-11-9-18-16(10-12-27-18)21(25)15-7-8-15/h3-6,10,12,14-15,21H,7-9,11,13H2,1-2H3/t14-,21+/m1/s1
InChIKeyJILLUIZZNALCHL-SZNDQCEHSA-N
XLogP4.89
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.60
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide
CID 11931564
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 11928190
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 100886480
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(9-oxoacridin-10-yl)acetamide
CID 30135418
N-methyl-2-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-propan-2-ylacetamide
CID 102555946
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylacetamide
CID 8786544
2-[[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-methylamino]-N-cyclopropylacetamide
CID 8910317
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2,4,5-trioxo-3-propylimidazolidin-1-yl)acetamide
CID 8626897
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide
CID 11931563
methyl 1-[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8754564
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-methylacetamide
CID 30637872
4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylpentanamide;dihydrochloride
CID 120564311

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4S)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-methylacetamide?
The IUPAC name of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4S)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-methylacetamide (CID 11935580) is N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4S)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-methylacetamide.
What is the SMILES notation for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4S)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-methylacetamide?
The canonical SMILES for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4S)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-methylacetamide is C[C@H](c1nc2ccccc2s1)N(C)C(=O)CN1CCc2sccc2[C@@H]1C1CC1.
What is the InChIKey of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4S)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-methylacetamide?
The InChIKey is JILLUIZZNALCHL-SZNDQCEHSA-N. The full InChI is InChI=1S/C22H25N3OS2/c1-14(22-23-17-5-3-4-6-19(17)28-22)24(2)20(26)13-25-11-9-18-16(10-12-27-18)21(25)15-7-8-15/h3-6,10,12,14-15,21H,7-9,11,13H2,1-2H3/t14-,21+/m1/s1.
What are the key properties of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4S)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-methylacetamide?
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4S)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-methylacetamide has a molecular weight of 411.60 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4S)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-methylacetamide is sourced from PubChem (CID 11935580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).