N-(4-but-3-enyl-1,3-thiazol-2-yl)-2-[(1R)-7-hydroxy-6-methoxy-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]acetamide

C21H26N2O3S — CID 161130781

IUPACN-(4-but-3-enyl-1,3-thiazol-2-yl)-2-[(1R)-7-hydroxy-6-methoxy-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]acetamide
SMILESC=CCCc1csc(NC(=O)C[C@@]2(C)CCCc3cc(OC)c(O)cc32)n1
InChIInChI=1S/C21H26N2O3S/c1-4-5-8-15-13-27-20(22-15)23-19(25)12-21(2)9-6-7-14-10-18(26-3)17(24)11-16(14)21/h4,10-11,13,24H,1,5-9,12H2,2-3H3,(H,22,23,25)/t21-/m1/s1
InChIKeyXPERDLCSLDZIGX-OAQYLSRUSA-N
MW386.52 g/mol
LogP4.60
Rot. Bonds7

About N-(4-but-3-enyl-1,3-thiazol-2-yl)-2-[(1R)-7-hydroxy-6-methoxy-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]acetamide

N-(4-but-3-enyl-1,3-thiazol-2-yl)-2-[(1R)-7-hydroxy-6-methoxy-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]acetamide (PubChem CID 161130781) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is N-(4-but-3-enyl-1,3-thiazol-2-yl)-2-[(1R)-7-hydroxy-6-methoxy-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-but-3-enyl-1,3-thiazol-2-yl)-2-[(1R)-7-hydroxy-6-methoxy-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]acetamide
PubChem CID161130781
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC NameN-(4-but-3-enyl-1,3-thiazol-2-yl)-2-[(1R)-7-hydroxy-6-methoxy-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]acetamide
SMILESC=CCCc1csc(NC(=O)C[C@@]2(C)CCCc3cc(OC)c(O)cc32)n1
InChIInChI=1S/C21H26N2O3S/c1-4-5-8-15-13-27-20(22-15)23-19(25)12-21(2)9-6-7-14-10-18(26-3)17(24)11-16(14)21/h4,10-11,13,24H,1,5-9,12H2,2-3H3,(H,22,23,25)/t21-/m1/s1
InChIKeyXPERDLCSLDZIGX-OAQYLSRUSA-N
XLogP4.60
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-but-3-enyl-1,3-thiazol-2-yl)-2-[(1R)-7-hydroxy-6-methoxy-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]acetamide?
The IUPAC name of N-(4-but-3-enyl-1,3-thiazol-2-yl)-2-[(1R)-7-hydroxy-6-methoxy-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]acetamide (CID 161130781) is N-(4-but-3-enyl-1,3-thiazol-2-yl)-2-[(1R)-7-hydroxy-6-methoxy-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]acetamide.
What is the SMILES notation for N-(4-but-3-enyl-1,3-thiazol-2-yl)-2-[(1R)-7-hydroxy-6-methoxy-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]acetamide?
The canonical SMILES for N-(4-but-3-enyl-1,3-thiazol-2-yl)-2-[(1R)-7-hydroxy-6-methoxy-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]acetamide is C=CCCc1csc(NC(=O)C[C@@]2(C)CCCc3cc(OC)c(O)cc32)n1.
What is the InChIKey of N-(4-but-3-enyl-1,3-thiazol-2-yl)-2-[(1R)-7-hydroxy-6-methoxy-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]acetamide?
The InChIKey is XPERDLCSLDZIGX-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-4-5-8-15-13-27-20(22-15)23-19(25)12-21(2)9-6-7-14-10-18(26-3)17(24)11-16(14)21/h4,10-11,13,24H,1,5-9,12H2,2-3H3,(H,22,23,25)/t21-/m1/s1.
What are the key properties of N-(4-but-3-enyl-1,3-thiazol-2-yl)-2-[(1R)-7-hydroxy-6-methoxy-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]acetamide?
N-(4-but-3-enyl-1,3-thiazol-2-yl)-2-[(1R)-7-hydroxy-6-methoxy-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]acetamide has a molecular weight of 386.52 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-but-3-enyl-1,3-thiazol-2-yl)-2-[(1R)-7-hydroxy-6-methoxy-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]acetamide is sourced from PubChem (CID 161130781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).