2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]acetamide

C20H22FN3OS2 — CID 60598532

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]acetamide
SMILESCN(C)CCN(Cc1cccc(F)c1)C(=O)CSc1nc2ccccc2s1
InChIInChI=1S/C20H22FN3OS2/c1-23(2)10-11-24(13-15-6-5-7-16(21)12-15)19(25)14-26-20-22-17-8-3-4-9-18(17)27-20/h3-9,12H,10-11,13-14H2,1-2H3
InChIKeyAIGJEASQPGWUCO-UHFFFAOYSA-N
MW403.55 g/mol
LogP4.12
Rot. Bonds8

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]acetamide (PubChem CID 60598532) has the molecular formula C20H22FN3OS2 and a molecular weight of 403.55 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]acetamide
PubChem CID60598532
Molecular FormulaC20H22FN3OS2
Molecular Weight403.55 g/mol
Exact Mass403.12
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]acetamide
SMILESCN(C)CCN(Cc1cccc(F)c1)C(=O)CSc1nc2ccccc2s1
InChIInChI=1S/C20H22FN3OS2/c1-23(2)10-11-24(13-15-6-5-7-16(21)12-15)19(25)14-26-20-22-17-8-3-4-9-18(17)27-20/h3-9,12H,10-11,13-14H2,1-2H3
InChIKeyAIGJEASQPGWUCO-UHFFFAOYSA-N
XLogP4.12
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzyl-N-methylacetamide
CID 2707132
N-benzyl-N-[2-(dimethylamino)ethyl]-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5252844
2-(1,3-benzothiazol-2-ylsulfanyl)-N,N-bis(2-methylpropyl)acetamide
CID 43853387
2-(1,3-benzothiazol-2-ylsulfanyl)-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 9006502
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-bromophenyl)methyl]-N-methylacetamide
CID 16539636
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]acetic acid
CID 43241042
2-(1,3-benzothiazol-2-ylsulfanyl)-N-methyl-N-[(1S)-1-phenylethyl]acetamide
CID 29171321
N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 41457888
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-methylacetamide
CID 7756834
2-(1,3-benzothiazol-2-ylsulfanyl)-N-chloro-N-phenylacetamide
CID 89019397
2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 18101359
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide
CID 7465381

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]acetamide (CID 60598532) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]acetamide is CN(C)CCN(Cc1cccc(F)c1)C(=O)CSc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]acetamide?
The InChIKey is AIGJEASQPGWUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3OS2/c1-23(2)10-11-24(13-15-6-5-7-16(21)12-15)19(25)14-26-20-22-17-8-3-4-9-18(17)27-20/h3-9,12H,10-11,13-14H2,1-2H3.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]acetamide has a molecular weight of 403.55 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 60598532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).