N-butyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl-methylamino]ethyl]-3-(2-phenylethoxy)propanamide

C27H37N3O4S — CID 53307431

IUPACN-butyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl-methylamino]ethyl]-3-(2-phenylethoxy)propanamide
SMILESCCCCN(CCN(C)CCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1
InChIInChI=1S/C27H37N3O4S/c1-3-4-15-30(24(32)14-20-34-19-13-21-8-6-5-7-9-21)18-17-29(2)16-12-22-10-11-23(31)25-26(22)35-27(33)28-25/h5-11,31H,3-4,12-20H2,1-2H3,(H,28,33)
InChIKeyVPMMIBFIVDNRHD-UHFFFAOYSA-N
MW499.68 g/mol
LogP4.05
Rot. Bonds15

About N-butyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl-methylamino]ethyl]-3-(2-phenylethoxy)propanamide

N-butyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl-methylamino]ethyl]-3-(2-phenylethoxy)propanamide (PubChem CID 53307431) has the molecular formula C27H37N3O4S and a molecular weight of 499.68 g/mol. Its IUPAC name is N-butyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl-methylamino]ethyl]-3-(2-phenylethoxy)propanamide.

Molecular Properties

Compound NameN-butyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl-methylamino]ethyl]-3-(2-phenylethoxy)propanamide
PubChem CID53307431
Molecular FormulaC27H37N3O4S
Molecular Weight499.68 g/mol
Exact Mass499.25
IUPAC NameN-butyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl-methylamino]ethyl]-3-(2-phenylethoxy)propanamide
SMILESCCCCN(CCN(C)CCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1
InChIInChI=1S/C27H37N3O4S/c1-3-4-15-30(24(32)14-20-34-19-13-21-8-6-5-7-9-21)18-17-29(2)16-12-22-10-11-23(31)25-26(22)35-27(33)28-25/h5-11,31H,3-4,12-20H2,1-2H3,(H,28,33)
InChIKeyVPMMIBFIVDNRHD-UHFFFAOYSA-N
XLogP4.05
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.68
LogP ≤ 54.05
H-Bond Donors ≤ 52
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 N-butyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl-methylamino]ethyl]-3-(2-phenylethoxy)propanamide?
The IUPAC name of N-butyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl-methylamino]ethyl]-3-(2-phenylethoxy)propanamide (CID 53307431) is N-butyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl-methylamino]ethyl]-3-(2-phenylethoxy)propanamide.
What is the SMILES notation for N-butyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl-methylamino]ethyl]-3-(2-phenylethoxy)propanamide?
The canonical SMILES for N-butyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl-methylamino]ethyl]-3-(2-phenylethoxy)propanamide is CCCCN(CCN(C)CCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1.
What is the InChIKey of N-butyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl-methylamino]ethyl]-3-(2-phenylethoxy)propanamide?
The InChIKey is VPMMIBFIVDNRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4S/c1-3-4-15-30(24(32)14-20-34-19-13-21-8-6-5-7-9-21)18-17-29(2)16-12-22-10-11-23(31)25-26(22)35-27(33)28-25/h5-11,31H,3-4,12-20H2,1-2H3,(H,28,33).
What are the key properties of N-butyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl-methylamino]ethyl]-3-(2-phenylethoxy)propanamide?
N-butyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl-methylamino]ethyl]-3-(2-phenylethoxy)propanamide has a molecular weight of 499.68 g/mol, XLogP of 4.05, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl-methylamino]ethyl]-3-(2-phenylethoxy)propanamide is sourced from PubChem (CID 53307431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).