4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfanylsulfinyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(2-phenylethyl)benzamide

C32H34N4O5S3 — CID 144885837

IUPAC4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfanylsulfinyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(2-phenylethyl)benzamide
SMILESCOCCSS(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccc(C(=O)NCCc4ccccc4)cc3)cc2s1
InChIInChI=1S/C32H34N4O5S3/c1-41-17-18-42-44(40)29(31(39)34-20-28(37)35-25-12-13-25)32-36-26-14-11-24(19-27(26)43-32)22-7-9-23(10-8-22)30(38)33-16-15-21-5-3-2-4-6-21/h2-11,14,19,25,29H,12-13,15-18,20H2,1H3,(H,33,38)(H,34,39)(H,35,37)
InChIKeyROISTBCLNONKFR-UHFFFAOYSA-N
MW650.85 g/mol
LogP4.41
Rot. Bonds15

About 4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfanylsulfinyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(2-phenylethyl)benzamide

4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfanylsulfinyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(2-phenylethyl)benzamide (PubChem CID 144885837) has the molecular formula C32H34N4O5S3 and a molecular weight of 650.85 g/mol. Its IUPAC name is 4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfanylsulfinyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfanylsulfinyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(2-phenylethyl)benzamide
PubChem CID144885837
Molecular FormulaC32H34N4O5S3
Molecular Weight650.85 g/mol
Exact Mass650.17
IUPAC Name4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfanylsulfinyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(2-phenylethyl)benzamide
SMILESCOCCSS(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccc(C(=O)NCCc4ccccc4)cc3)cc2s1
InChIInChI=1S/C32H34N4O5S3/c1-41-17-18-42-44(40)29(31(39)34-20-28(37)35-25-12-13-25)32-36-26-14-11-24(19-27(26)43-32)22-7-9-23(10-8-22)30(38)33-16-15-21-5-3-2-4-6-21/h2-11,14,19,25,29H,12-13,15-18,20H2,1H3,(H,33,38)(H,34,39)(H,35,37)
InChIKeyROISTBCLNONKFR-UHFFFAOYSA-N
XLogP4.41
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.85
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfanylsulfinyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(2-phenylethyl)benzamide with MolForge

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Related Compounds

N-cyclopropyl-4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-methylbenzamide
CID 118226909
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(2-fluoro-4-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
CID 122681878
2-(benzenesulfonyl)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(6-pyrimidin-5-yl-1,3-benzothiazol-2-yl)acetamide
CID 122682366
4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(3-hydroxy-2,2-dimethylpropyl)benzamide
CID 138374766
methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-3-methylphenyl]carbamate
CID 122681852
N-(2-methoxyethyl)-3-[2-[1-methylsulfanyl-2-oxo-2-(2-sulfinamoylethylamino)ethyl]-1,3-benzothiazol-6-yl]benzamide
CID 144557243
N-[2-(cyclopropylamino)-2-oxoethyl]-2-(4-fluorophenyl)sulfinyl-2-[6-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]acetamide
CID 144885667
4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(4-hydroxy-2-methylbutan-2-yl)benzamide
CID 138374764
N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-(3-methoxyphenyl)-1,3-benzothiazol-2-yl]acetamide
CID 122681670
N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)acetamide
CID 122681609
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide
CID 118226926
N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-(6-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide
CID 122681686

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfanylsulfinyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(2-phenylethyl)benzamide?
The IUPAC name of 4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfanylsulfinyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(2-phenylethyl)benzamide (CID 144885837) is 4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfanylsulfinyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfanylsulfinyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(2-phenylethyl)benzamide?
The canonical SMILES for 4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfanylsulfinyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(2-phenylethyl)benzamide is COCCSS(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccc(C(=O)NCCc4ccccc4)cc3)cc2s1.
What is the InChIKey of 4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfanylsulfinyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(2-phenylethyl)benzamide?
The InChIKey is ROISTBCLNONKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O5S3/c1-41-17-18-42-44(40)29(31(39)34-20-28(37)35-25-12-13-25)32-36-26-14-11-24(19-27(26)43-32)22-7-9-23(10-8-22)30(38)33-16-15-21-5-3-2-4-6-21/h2-11,14,19,25,29H,12-13,15-18,20H2,1H3,(H,33,38)(H,34,39)(H,35,37).
What are the key properties of 4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfanylsulfinyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(2-phenylethyl)benzamide?
4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfanylsulfinyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(2-phenylethyl)benzamide has a molecular weight of 650.85 g/mol, XLogP of 4.41, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfanylsulfinyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 144885837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).