3-[2-(2,3-dichlorophenyl)ethylamino]-N-(3-hydroxy-2,2-dimethylpropyl)-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide

C28H37Cl2N3O4S — CID 59158037

IUPAC3-[2-(2,3-dichlorophenyl)ethylamino]-N-(3-hydroxy-2,2-dimethylpropyl)-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide
SMILESCC(C)(CO)CN(CCCCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCNCCc1cccc(Cl)c1Cl
InChIInChI=1S/C28H37Cl2N3O4S/c1-28(2,18-34)17-33(23(36)13-15-31-14-12-19-8-6-9-21(29)24(19)30)16-5-3-4-7-20-10-11-22(35)25-26(20)38-27(37)32-25/h6,8-11,31,34-35H,3-5,7,12-18H2,1-2H3,(H,32,37)
InChIKeyHJVLMMBHDNQLIF-UHFFFAOYSA-N
MW582.59 g/mol
LogP5.38
Rot. Bonds15

About 3-[2-(2,3-dichlorophenyl)ethylamino]-N-(3-hydroxy-2,2-dimethylpropyl)-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide

3-[2-(2,3-dichlorophenyl)ethylamino]-N-(3-hydroxy-2,2-dimethylpropyl)-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide (PubChem CID 59158037) has the molecular formula C28H37Cl2N3O4S and a molecular weight of 582.59 g/mol. Its IUPAC name is 3-[2-(2,3-dichlorophenyl)ethylamino]-N-(3-hydroxy-2,2-dimethylpropyl)-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide.

Molecular Properties

Compound Name3-[2-(2,3-dichlorophenyl)ethylamino]-N-(3-hydroxy-2,2-dimethylpropyl)-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide
PubChem CID59158037
Molecular FormulaC28H37Cl2N3O4S
Molecular Weight582.59 g/mol
Exact Mass581.19
IUPAC Name3-[2-(2,3-dichlorophenyl)ethylamino]-N-(3-hydroxy-2,2-dimethylpropyl)-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide
SMILESCC(C)(CO)CN(CCCCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCNCCc1cccc(Cl)c1Cl
InChIInChI=1S/C28H37Cl2N3O4S/c1-28(2,18-34)17-33(23(36)13-15-31-14-12-19-8-6-9-21(29)24(19)30)16-5-3-4-7-20-10-11-22(35)25-26(20)38-27(37)32-25/h6,8-11,31,34-35H,3-5,7,12-18H2,1-2H3,(H,32,37)
InChIKeyHJVLMMBHDNQLIF-UHFFFAOYSA-N
XLogP5.38
TPSA105.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.59
LogP ≤ 55.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dichlorophenyl)ethylamino]-N-(3-hydroxy-2,2-dimethylpropyl)-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide?
The IUPAC name of 3-[2-(2,3-dichlorophenyl)ethylamino]-N-(3-hydroxy-2,2-dimethylpropyl)-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide (CID 59158037) is 3-[2-(2,3-dichlorophenyl)ethylamino]-N-(3-hydroxy-2,2-dimethylpropyl)-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide.
What is the SMILES notation for 3-[2-(2,3-dichlorophenyl)ethylamino]-N-(3-hydroxy-2,2-dimethylpropyl)-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide?
The canonical SMILES for 3-[2-(2,3-dichlorophenyl)ethylamino]-N-(3-hydroxy-2,2-dimethylpropyl)-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide is CC(C)(CO)CN(CCCCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCNCCc1cccc(Cl)c1Cl.
What is the InChIKey of 3-[2-(2,3-dichlorophenyl)ethylamino]-N-(3-hydroxy-2,2-dimethylpropyl)-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide?
The InChIKey is HJVLMMBHDNQLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37Cl2N3O4S/c1-28(2,18-34)17-33(23(36)13-15-31-14-12-19-8-6-9-21(29)24(19)30)16-5-3-4-7-20-10-11-22(35)25-26(20)38-27(37)32-25/h6,8-11,31,34-35H,3-5,7,12-18H2,1-2H3,(H,32,37).
What are the key properties of 3-[2-(2,3-dichlorophenyl)ethylamino]-N-(3-hydroxy-2,2-dimethylpropyl)-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide?
3-[2-(2,3-dichlorophenyl)ethylamino]-N-(3-hydroxy-2,2-dimethylpropyl)-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide has a molecular weight of 582.59 g/mol, XLogP of 5.38, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dichlorophenyl)ethylamino]-N-(3-hydroxy-2,2-dimethylpropyl)-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide is sourced from PubChem (CID 59158037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).