2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]acetamide

C22H27N3OS2 — CID 43011852

IUPAC2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]acetamide
SMILESCCc1ccc(C(CNC(=O)CSCc2nc3ccccc3s2)N(C)C)cc1
InChIInChI=1S/C22H27N3OS2/c1-4-16-9-11-17(12-10-16)19(25(2)3)13-23-21(26)14-27-15-22-24-18-7-5-6-8-20(18)28-22/h5-12,19H,4,13-15H2,1-3H3,(H,23,26)
InChIKeyNFJDKAKSILTLHJ-UHFFFAOYSA-N
MW413.61 g/mol
LogP4.51
Rot. Bonds9

About 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]acetamide

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]acetamide (PubChem CID 43011852) has the molecular formula C22H27N3OS2 and a molecular weight of 413.61 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]acetamide
PubChem CID43011852
Molecular FormulaC22H27N3OS2
Molecular Weight413.61 g/mol
Exact Mass413.16
IUPAC Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]acetamide
SMILESCCc1ccc(C(CNC(=O)CSCc2nc3ccccc3s2)N(C)C)cc1
InChIInChI=1S/C22H27N3OS2/c1-4-16-9-11-17(12-10-16)19(25(2)3)13-23-21(26)14-27-15-22-24-18-7-5-6-8-20(18)28-22/h5-12,19H,4,13-15H2,1-3H3,(H,23,26)
InChIKeyNFJDKAKSILTLHJ-UHFFFAOYSA-N
XLogP4.51
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]butanamide
CID 3936263
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-1,3-benzothiazole-2-carboxamide
CID 2377381
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 55386745
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-(1-phenylethoxy)propyl]acetamide
CID 46557284
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(1-methoxypropan-2-yl)acetamide
CID 51144184
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]acetamide
CID 78772656
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-phenylacetamide
CID 31528997
methyl 3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 46637287
3-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]-4,4,4-trifluoro-3-hydroxybutanamide
CID 112808967
(2R)-2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-N,4-dimethylpentanamide
CID 51954510
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-chloro-2-(dimethylamino)phenyl]acetamide
CID 55763157
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[[2-(difluoromethoxy)phenyl]methyl]acetamide
CID 30462211

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]acetamide (CID 43011852) is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]acetamide is CCc1ccc(C(CNC(=O)CSCc2nc3ccccc3s2)N(C)C)cc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]acetamide?
The InChIKey is NFJDKAKSILTLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS2/c1-4-16-9-11-17(12-10-16)19(25(2)3)13-23-21(26)14-27-15-22-24-18-7-5-6-8-20(18)28-22/h5-12,19H,4,13-15H2,1-3H3,(H,23,26).
What are the key properties of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]acetamide?
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]acetamide has a molecular weight of 413.61 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]acetamide is sourced from PubChem (CID 43011852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).