3-[2-[cyclopentyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(3,4-dichlorophenyl)ethyl]amino]propanamide

C27H34Cl2N4O3S — CID 67317816

IUPAC3-[2-[cyclopentyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(3,4-dichlorophenyl)ethyl]amino]propanamide
SMILESNC(=O)CCN(CCc1ccc(Cl)c(Cl)c1)CCN(CCc1ccc(O)c2[nH]c(=O)sc12)C1CCCC1
InChIInChI=1S/C27H34Cl2N4O3S/c28-21-7-5-18(17-22(21)29)9-12-32(13-11-24(30)35)15-16-33(20-3-1-2-4-20)14-10-19-6-8-23(34)25-26(19)37-27(36)31-25/h5-8,17,20,34H,1-4,9-16H2,(H2,30,35)(H,31,36)
InChIKeyJPEUUTGAPHMPAF-UHFFFAOYSA-N
MW565.57 g/mol
LogP4.81
Rot. Bonds13

About 3-[2-[cyclopentyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(3,4-dichlorophenyl)ethyl]amino]propanamide

3-[2-[cyclopentyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(3,4-dichlorophenyl)ethyl]amino]propanamide (PubChem CID 67317816) has the molecular formula C27H34Cl2N4O3S and a molecular weight of 565.57 g/mol. Its IUPAC name is 3-[2-[cyclopentyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(3,4-dichlorophenyl)ethyl]amino]propanamide.

Molecular Properties

Compound Name3-[2-[cyclopentyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(3,4-dichlorophenyl)ethyl]amino]propanamide
PubChem CID67317816
Molecular FormulaC27H34Cl2N4O3S
Molecular Weight565.57 g/mol
Exact Mass564.17
IUPAC Name3-[2-[cyclopentyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(3,4-dichlorophenyl)ethyl]amino]propanamide
SMILESNC(=O)CCN(CCc1ccc(Cl)c(Cl)c1)CCN(CCc1ccc(O)c2[nH]c(=O)sc12)C1CCCC1
InChIInChI=1S/C27H34Cl2N4O3S/c28-21-7-5-18(17-22(21)29)9-12-32(13-11-24(30)35)15-16-33(20-3-1-2-4-20)14-10-19-6-8-23(34)25-26(19)37-27(36)31-25/h5-8,17,20,34H,1-4,9-16H2,(H2,30,35)(H,31,36)
InChIKeyJPEUUTGAPHMPAF-UHFFFAOYSA-N
XLogP4.81
TPSA102.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.57
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[cyclopentyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(3,4-dichlorophenyl)ethyl]amino]propanamide?
The IUPAC name of 3-[2-[cyclopentyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(3,4-dichlorophenyl)ethyl]amino]propanamide (CID 67317816) is 3-[2-[cyclopentyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(3,4-dichlorophenyl)ethyl]amino]propanamide.
What is the SMILES notation for 3-[2-[cyclopentyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(3,4-dichlorophenyl)ethyl]amino]propanamide?
The canonical SMILES for 3-[2-[cyclopentyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(3,4-dichlorophenyl)ethyl]amino]propanamide is NC(=O)CCN(CCc1ccc(Cl)c(Cl)c1)CCN(CCc1ccc(O)c2[nH]c(=O)sc12)C1CCCC1.
What is the InChIKey of 3-[2-[cyclopentyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(3,4-dichlorophenyl)ethyl]amino]propanamide?
The InChIKey is JPEUUTGAPHMPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Cl2N4O3S/c28-21-7-5-18(17-22(21)29)9-12-32(13-11-24(30)35)15-16-33(20-3-1-2-4-20)14-10-19-6-8-23(34)25-26(19)37-27(36)31-25/h5-8,17,20,34H,1-4,9-16H2,(H2,30,35)(H,31,36).
What are the key properties of 3-[2-[cyclopentyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(3,4-dichlorophenyl)ethyl]amino]propanamide?
3-[2-[cyclopentyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(3,4-dichlorophenyl)ethyl]amino]propanamide has a molecular weight of 565.57 g/mol, XLogP of 4.81, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[cyclopentyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(3,4-dichlorophenyl)ethyl]amino]propanamide is sourced from PubChem (CID 67317816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).