6-[1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-(2-phenylethyl)hexanamide

C23H29N3O3S — CID 19082280

IUPAC6-[1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-(2-phenylethyl)hexanamide
SMILESCC(NCCCCCC(=O)NCCc1ccccc1)c1ccc(O)c2[nH]c(=O)sc12
InChIInChI=1S/C23H29N3O3S/c1-16(18-11-12-19(27)21-22(18)30-23(29)26-21)24-14-7-3-6-10-20(28)25-15-13-17-8-4-2-5-9-17/h2,4-5,8-9,11-12,16,24,27H,3,6-7,10,13-15H2,1H3,(H,25,28)(H,26,29)
InChIKeySRVLDWZRZHXPJX-UHFFFAOYSA-N
MW427.57 g/mol
LogP3.87
Rot. Bonds11

About 6-[1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-(2-phenylethyl)hexanamide

6-[1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-(2-phenylethyl)hexanamide (PubChem CID 19082280) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 6-[1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-(2-phenylethyl)hexanamide.

Molecular Properties

Compound Name6-[1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-(2-phenylethyl)hexanamide
PubChem CID19082280
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name6-[1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-(2-phenylethyl)hexanamide
SMILESCC(NCCCCCC(=O)NCCc1ccccc1)c1ccc(O)c2[nH]c(=O)sc12
InChIInChI=1S/C23H29N3O3S/c1-16(18-11-12-19(27)21-22(18)30-23(29)26-21)24-14-7-3-6-10-20(28)25-15-13-17-8-4-2-5-9-17/h2,4-5,8-9,11-12,16,24,27H,3,6-7,10,13-15H2,1H3,(H,25,28)(H,26,29)
InChIKeySRVLDWZRZHXPJX-UHFFFAOYSA-N
XLogP3.87
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-6-(2-phenylethoxy)hexanamide
CID 10836291
2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-(2-phenylethyl)hexanamide;hydrochloride
CID 67657901
3-[[(2S)-hexan-2-yl]-(2-phenylethyl)amino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide
CID 67317480
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
4-hydroxy-7-[(1R)-1-hydroxy-2-[3-[2-(2-phenylethoxy)ethylsulfanyl]propylamino]ethyl]-3H-1,3-benzothiazol-2-one;hydrochloride
CID 69079980
7-[(1R)-2-[2-[3-(2-aminoethyl)phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
CID 71168725
methyl 8-oxo-8-(2-phenylethylamino)octanoate
CID 42600200
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
8-(4-phenylbutanoylamino)octanoic acid
CID 71129906
6-chloro-N-(2-phenylethyl)hexanamide
CID 154710700
4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[[2-(2-hydroxyphenyl)ethylamino]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
CID 24900871
4-hydroxy-7-[1-hydroxy-2-[2-[3-[2-(2-methoxyethylamino)ethyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
CID 67166257

Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-(2-phenylethyl)hexanamide?
The IUPAC name of 6-[1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-(2-phenylethyl)hexanamide (CID 19082280) is 6-[1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-(2-phenylethyl)hexanamide.
What is the SMILES notation for 6-[1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-(2-phenylethyl)hexanamide?
The canonical SMILES for 6-[1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-(2-phenylethyl)hexanamide is CC(NCCCCCC(=O)NCCc1ccccc1)c1ccc(O)c2[nH]c(=O)sc12.
What is the InChIKey of 6-[1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-(2-phenylethyl)hexanamide?
The InChIKey is SRVLDWZRZHXPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-16(18-11-12-19(27)21-22(18)30-23(29)26-21)24-14-7-3-6-10-20(28)25-15-13-17-8-4-2-5-9-17/h2,4-5,8-9,11-12,16,24,27H,3,6-7,10,13-15H2,1H3,(H,25,28)(H,26,29).
What are the key properties of 6-[1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-(2-phenylethyl)hexanamide?
6-[1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-(2-phenylethyl)hexanamide has a molecular weight of 427.57 g/mol, XLogP of 3.87, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-(2-phenylethyl)hexanamide is sourced from PubChem (CID 19082280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).