N-[2-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide

C22H25N3O2S2 — CID 1018290

IUPACN-[2-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
SMILESCCC(=O)Nc1ccc2nc(SCC(=O)Nc3c(CC)cccc3CC)sc2c1
InChIInChI=1S/C22H25N3O2S2/c1-4-14-8-7-9-15(5-2)21(14)25-20(27)13-28-22-24-17-11-10-16(12-18(17)29-22)23-19(26)6-3/h7-12H,4-6,13H2,1-3H3,(H,23,26)(H,25,27)
InChIKeyVDQJWUIZPIDFME-UHFFFAOYSA-N
MW427.60 g/mol
LogP5.50
Rot. Bonds8

About N-[2-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide

N-[2-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide (PubChem CID 1018290) has the molecular formula C22H25N3O2S2 and a molecular weight of 427.60 g/mol. Its IUPAC name is N-[2-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide.

Molecular Properties

Compound NameN-[2-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
PubChem CID1018290
Molecular FormulaC22H25N3O2S2
Molecular Weight427.60 g/mol
Exact Mass427.14
IUPAC NameN-[2-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
SMILESCCC(=O)Nc1ccc2nc(SCC(=O)Nc3c(CC)cccc3CC)sc2c1
InChIInChI=1S/C22H25N3O2S2/c1-4-14-8-7-9-15(5-2)21(14)25-20(27)13-28-22-24-17-11-10-16(12-18(17)29-22)23-19(26)6-3/h7-12H,4-6,13H2,1-3H3,(H,23,26)(H,25,27)
InChIKeyVDQJWUIZPIDFME-UHFFFAOYSA-N
XLogP5.50
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.60
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1135122
N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1135818
N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylacetamide
CID 23935601
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 2417617
2-[[6-[(4-ethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 46269509
N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 980203
2-[[6-[(4-bromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 5182795
2-[2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 3640298
N-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide
CID 46264207
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 3475710
N-[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide
CID 46264134
N-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide
CID 46264199

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide?
The IUPAC name of N-[2-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide (CID 1018290) is N-[2-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide.
What is the SMILES notation for N-[2-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide?
The canonical SMILES for N-[2-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide is CCC(=O)Nc1ccc2nc(SCC(=O)Nc3c(CC)cccc3CC)sc2c1.
What is the InChIKey of N-[2-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide?
The InChIKey is VDQJWUIZPIDFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S2/c1-4-14-8-7-9-15(5-2)21(14)25-20(27)13-28-22-24-17-11-10-16(12-18(17)29-22)23-19(26)6-3/h7-12H,4-6,13H2,1-3H3,(H,23,26)(H,25,27).
What are the key properties of N-[2-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide?
N-[2-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide has a molecular weight of 427.60 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide is sourced from PubChem (CID 1018290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).