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

C29H39N3O4S — CID 59158051

IUPACN-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]-3-[2-(2-methylphenyl)ethylamino]-N-(oxan-4-yl)propanamide
SMILESCc1ccccc1CCNCCC(=O)N(CCCCCc1ccc(O)c2[nH]c(=O)sc12)C1CCOCC1
InChIInChI=1S/C29H39N3O4S/c1-21-7-4-5-8-22(21)12-16-30-17-13-26(34)32(24-14-19-36-20-15-24)18-6-2-3-9-23-10-11-25(33)27-28(23)37-29(35)31-27/h4-5,7-8,10-11,24,30,33H,2-3,6,9,12-20H2,1H3,(H,31,35)
InChIKeyFHMIMJGTCMFGPR-UHFFFAOYSA-N
MW525.72 g/mol
LogP4.55
Rot. Bonds13

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

N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]-3-[2-(2-methylphenyl)ethylamino]-N-(oxan-4-yl)propanamide (PubChem CID 59158051) has the molecular formula C29H39N3O4S and a molecular weight of 525.72 g/mol. Its IUPAC name is N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]-3-[2-(2-methylphenyl)ethylamino]-N-(oxan-4-yl)propanamide.

Molecular Properties

Compound NameN-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]-3-[2-(2-methylphenyl)ethylamino]-N-(oxan-4-yl)propanamide
PubChem CID59158051
Molecular FormulaC29H39N3O4S
Molecular Weight525.72 g/mol
Exact Mass525.27
IUPAC NameN-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]-3-[2-(2-methylphenyl)ethylamino]-N-(oxan-4-yl)propanamide
SMILESCc1ccccc1CCNCCC(=O)N(CCCCCc1ccc(O)c2[nH]c(=O)sc12)C1CCOCC1
InChIInChI=1S/C29H39N3O4S/c1-21-7-4-5-8-22(21)12-16-30-17-13-26(34)32(24-14-19-36-20-15-24)18-6-2-3-9-23-10-11-25(33)27-28(23)37-29(35)31-27/h4-5,7-8,10-11,24,30,33H,2-3,6,9,12-20H2,1H3,(H,31,35)
InChIKeyFHMIMJGTCMFGPR-UHFFFAOYSA-N
XLogP4.55
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.72
LogP ≤ 54.55
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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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]-3-[2-(2-methylphenyl)ethylamino]-N-(oxan-4-yl)propanamide?
The IUPAC name of N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]-3-[2-(2-methylphenyl)ethylamino]-N-(oxan-4-yl)propanamide (CID 59158051) is N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]-3-[2-(2-methylphenyl)ethylamino]-N-(oxan-4-yl)propanamide.
What is the SMILES notation for N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]-3-[2-(2-methylphenyl)ethylamino]-N-(oxan-4-yl)propanamide?
The canonical SMILES for N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]-3-[2-(2-methylphenyl)ethylamino]-N-(oxan-4-yl)propanamide is Cc1ccccc1CCNCCC(=O)N(CCCCCc1ccc(O)c2[nH]c(=O)sc12)C1CCOCC1.
What is the InChIKey of N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]-3-[2-(2-methylphenyl)ethylamino]-N-(oxan-4-yl)propanamide?
The InChIKey is FHMIMJGTCMFGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O4S/c1-21-7-4-5-8-22(21)12-16-30-17-13-26(34)32(24-14-19-36-20-15-24)18-6-2-3-9-23-10-11-25(33)27-28(23)37-29(35)31-27/h4-5,7-8,10-11,24,30,33H,2-3,6,9,12-20H2,1H3,(H,31,35).
What are the key properties of N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]-3-[2-(2-methylphenyl)ethylamino]-N-(oxan-4-yl)propanamide?
N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]-3-[2-(2-methylphenyl)ethylamino]-N-(oxan-4-yl)propanamide has a molecular weight of 525.72 g/mol, XLogP of 4.55, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]-3-[2-(2-methylphenyl)ethylamino]-N-(oxan-4-yl)propanamide is sourced from PubChem (CID 59158051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).