2,4-dichloro-N-[2-[[2-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide

C20H22Cl2N4O3S — CID 55931977

IUPAC2,4-dichloro-N-[2-[[2-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide
SMILESCCC1CCc2nc(NC(=O)CNC(=O)CNC(=O)c3ccc(Cl)cc3Cl)sc2C1
InChIInChI=1S/C20H22Cl2N4O3S/c1-2-11-3-6-15-16(7-11)30-20(25-15)26-18(28)10-23-17(27)9-24-19(29)13-5-4-12(21)8-14(13)22/h4-5,8,11H,2-3,6-7,9-10H2,1H3,(H,23,27)(H,24,29)(H,25,26,28)
InChIKeyLIUHKZUUCJNOCB-UHFFFAOYSA-N
MW469.39 g/mol
LogP3.45
Rot. Bonds7

About 2,4-dichloro-N-[2-[[2-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide

2,4-dichloro-N-[2-[[2-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide (PubChem CID 55931977) has the molecular formula C20H22Cl2N4O3S and a molecular weight of 469.39 g/mol. Its IUPAC name is 2,4-dichloro-N-[2-[[2-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[2-[[2-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide
PubChem CID55931977
Molecular FormulaC20H22Cl2N4O3S
Molecular Weight469.39 g/mol
Exact Mass468.08
IUPAC Name2,4-dichloro-N-[2-[[2-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide
SMILESCCC1CCc2nc(NC(=O)CNC(=O)CNC(=O)c3ccc(Cl)cc3Cl)sc2C1
InChIInChI=1S/C20H22Cl2N4O3S/c1-2-11-3-6-15-16(7-11)30-20(25-15)26-18(28)10-23-17(27)9-24-19(29)13-5-4-12(21)8-14(13)22/h4-5,8,11H,2-3,6-7,9-10H2,1H3,(H,23,27)(H,24,29)(H,25,26,28)
InChIKeyLIUHKZUUCJNOCB-UHFFFAOYSA-N
XLogP3.45
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dichloro-N-[2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 31265818
N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119713660
2,4-dichloro-N-[2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]benzamide
CID 32866960
2-(2,4-dichlorophenoxy)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 4861044
2-(2,4-dichlorophenoxy)-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 40744884
2,4-dichloro-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
CID 4189295
2,4-dichloro-N-[2-[[2-(3-ethylpiperidin-1-yl)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 55655097
2-(2,4-dimethoxyphenyl)-N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 55810242
2,4-dichloro-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
CID 27421659
2-(aminomethyl)-N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 119713649
2,4-dichloro-N-[2-[[4-[[(3R)-3-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
CID 25489845
N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 55810400

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[2-[[2-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[2-[[2-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide (CID 55931977) is 2,4-dichloro-N-[2-[[2-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[2-[[2-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[2-[[2-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide is CCC1CCc2nc(NC(=O)CNC(=O)CNC(=O)c3ccc(Cl)cc3Cl)sc2C1.
What is the InChIKey of 2,4-dichloro-N-[2-[[2-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide?
The InChIKey is LIUHKZUUCJNOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N4O3S/c1-2-11-3-6-15-16(7-11)30-20(25-15)26-18(28)10-23-17(27)9-24-19(29)13-5-4-12(21)8-14(13)22/h4-5,8,11H,2-3,6-7,9-10H2,1H3,(H,23,27)(H,24,29)(H,25,26,28).
What are the key properties of 2,4-dichloro-N-[2-[[2-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide?
2,4-dichloro-N-[2-[[2-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide has a molecular weight of 469.39 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[2-[[2-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 55931977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).