N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)-N-propan-2-ylpropanamide

C25H33N3O4S — CID 56659408

IUPACN-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)-N-propan-2-ylpropanamide
SMILESCC(C)N(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1
InChIInChI=1S/C25H33N3O4S/c1-18(2)28(22(30)12-17-32-16-11-19-6-4-3-5-7-19)15-14-26-13-10-20-8-9-21(29)23-24(20)33-25(31)27-23/h3-9,18,26,29H,10-17H2,1-2H3,(H,27,31)
InChIKeyBKUBTORKXDPOIU-UHFFFAOYSA-N
MW471.62 g/mol
LogP3.31
Rot. Bonds13

About N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)-N-propan-2-ylpropanamide

N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)-N-propan-2-ylpropanamide (PubChem CID 56659408) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)-N-propan-2-ylpropanamide.

Molecular Properties

Compound NameN-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)-N-propan-2-ylpropanamide
PubChem CID56659408
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC NameN-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)-N-propan-2-ylpropanamide
SMILESCC(C)N(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1
InChIInChI=1S/C25H33N3O4S/c1-18(2)28(22(30)12-17-32-16-11-19-6-4-3-5-7-19)15-14-26-13-10-20-8-9-21(29)23-24(20)33-25(31)27-23/h3-9,18,26,29H,10-17H2,1-2H3,(H,27,31)
InChIKeyBKUBTORKXDPOIU-UHFFFAOYSA-N
XLogP3.31
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[(2-methyl-1-phenylpropan-2-yl)amino]-N-propan-2-ylpropanamide
CID 69094555
N-[(2S)-hexan-2-yl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethylamino)propanamide
CID 59263928
3-[2-(3-chlorophenyl)ethoxy]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-[3-[methyl(propan-2-yl)amino]propyl]propanamide
CID 90655866
4-hydroxy-7-[2-[5-(2-phenylethoxy)pentylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride
CID 70204464
N-[(2R)-butan-2-yl]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]-3-(2-phenylethoxy)propanamide;hydrochloride
CID 68708562
N-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]-N-methyl-3-(2-phenylethoxy)propanamide
CID 15981386
acetic acid;3-[2-(3-chlorophenyl)ethoxy]-N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide
CID 25156162
4-[2-[4-(aminomethyl)phenyl]ethylamino]-N-(2,4-dimethylpentan-3-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]butanamide
CID 174584038
N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-naphthalen-1-ylethoxy)propanamide;2-hydroxypropanoic acid
CID 25031187
N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-6-(2-phenylethoxy)hexanamide
CID 10836291
3-[2-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]ethoxy]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-(2-methylpropyl)propanamide
CID 51356781
4-[2-(4-chlorophenyl)ethylamino]-N-(2,4-dimethylpentan-3-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]butanamide
CID 67319122

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)-N-propan-2-ylpropanamide?
The IUPAC name of N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)-N-propan-2-ylpropanamide (CID 56659408) is N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)-N-propan-2-ylpropanamide.
What is the SMILES notation for N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)-N-propan-2-ylpropanamide?
The canonical SMILES for N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)-N-propan-2-ylpropanamide is CC(C)N(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1.
What is the InChIKey of N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)-N-propan-2-ylpropanamide?
The InChIKey is BKUBTORKXDPOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-18(2)28(22(30)12-17-32-16-11-19-6-4-3-5-7-19)15-14-26-13-10-20-8-9-21(29)23-24(20)33-25(31)27-23/h3-9,18,26,29H,10-17H2,1-2H3,(H,27,31).
What are the key properties of N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)-N-propan-2-ylpropanamide?
N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)-N-propan-2-ylpropanamide has a molecular weight of 471.62 g/mol, XLogP of 3.31, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)-N-propan-2-ylpropanamide is sourced from PubChem (CID 56659408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).