3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(naphthalen-2-ylmethyl)-3-oxo-N-(4-propan-2-ylsulfonylphenyl)propanamide

C26H26N4O4S — CID 505114

IUPAC3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(naphthalen-2-ylmethyl)-3-oxo-N-(4-propan-2-ylsulfonylphenyl)propanamide
SMILESCc1nc(C(=O)CC(=O)N(Cc2ccc3ccccc3c2)c2ccc(S(=O)(=O)C(C)C)cc2)n[nH]1
InChIInChI=1S/C26H26N4O4S/c1-17(2)35(33,34)23-12-10-22(11-13-23)30(25(32)15-24(31)26-27-18(3)28-29-26)16-19-8-9-20-6-4-5-7-21(20)14-19/h4-14,17H,15-16H2,1-3H3,(H,27,28,29)
InChIKeyYWHDVBKWYGQMRZ-UHFFFAOYSA-N
MW490.59 g/mol
LogP4.25
Rot. Bonds8

About 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(naphthalen-2-ylmethyl)-3-oxo-N-(4-propan-2-ylsulfonylphenyl)propanamide

3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(naphthalen-2-ylmethyl)-3-oxo-N-(4-propan-2-ylsulfonylphenyl)propanamide (PubChem CID 505114) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(naphthalen-2-ylmethyl)-3-oxo-N-(4-propan-2-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(naphthalen-2-ylmethyl)-3-oxo-N-(4-propan-2-ylsulfonylphenyl)propanamide
PubChem CID505114
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC Name3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(naphthalen-2-ylmethyl)-3-oxo-N-(4-propan-2-ylsulfonylphenyl)propanamide
SMILESCc1nc(C(=O)CC(=O)N(Cc2ccc3ccccc3c2)c2ccc(S(=O)(=O)C(C)C)cc2)n[nH]1
InChIInChI=1S/C26H26N4O4S/c1-17(2)35(33,34)23-12-10-22(11-13-23)30(25(32)15-24(31)26-27-18(3)28-29-26)16-19-8-9-20-6-4-5-7-21(20)14-19/h4-14,17H,15-16H2,1-3H3,(H,27,28,29)
InChIKeyYWHDVBKWYGQMRZ-UHFFFAOYSA-N
XLogP4.25
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(naphthalen-2-ylmethyl)-3-oxo-N-[4-(1-phenylpropan-2-ylsulfonyl)phenyl]-3-pyrimidin-2-ylpropanamide
CID 505081
N-[3-(dimethylsulfamoyl)phenyl]-3-(4-methylpyrimidin-2-yl)-N-(naphthalen-2-ylmethyl)-3-oxopropanamide
CID 505038
N-[3-(dimethylsulfamoyl)phenyl]-3-(5-ethylpyrimidin-2-yl)-N-(naphthalen-2-ylmethyl)-3-oxopropanamide
CID 505036
4-[4-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid
CID 90687865
N,N-diethyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide
CID 505010
N-(3-hydroxypropyl)-N-methyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide
CID 505092
3-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]-N,N-dimethylbenzamide
CID 505119
5-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide
CID 505118
N-ethyl-N-phenyl-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 110771447
3-[(3-carboxy-3-oxopropanoyl)-(naphthalen-2-ylmethyl)amino]benzoic acid
CID 504949
tert-butyl 4-[4-chloro-N-(naphthalen-2-ylmethyl)-3-nitroanilino]-2,4-dioxobutanoate
CID 505575
N-(3-acetylphenyl)-4-ethenylimino-N-(naphthalen-2-ylmethyl)-3-oxopentanamide
CID 142214435

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(naphthalen-2-ylmethyl)-3-oxo-N-(4-propan-2-ylsulfonylphenyl)propanamide?
The IUPAC name of 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(naphthalen-2-ylmethyl)-3-oxo-N-(4-propan-2-ylsulfonylphenyl)propanamide (CID 505114) is 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(naphthalen-2-ylmethyl)-3-oxo-N-(4-propan-2-ylsulfonylphenyl)propanamide.
What is the SMILES notation for 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(naphthalen-2-ylmethyl)-3-oxo-N-(4-propan-2-ylsulfonylphenyl)propanamide?
The canonical SMILES for 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(naphthalen-2-ylmethyl)-3-oxo-N-(4-propan-2-ylsulfonylphenyl)propanamide is Cc1nc(C(=O)CC(=O)N(Cc2ccc3ccccc3c2)c2ccc(S(=O)(=O)C(C)C)cc2)n[nH]1.
What is the InChIKey of 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(naphthalen-2-ylmethyl)-3-oxo-N-(4-propan-2-ylsulfonylphenyl)propanamide?
The InChIKey is YWHDVBKWYGQMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-17(2)35(33,34)23-12-10-22(11-13-23)30(25(32)15-24(31)26-27-18(3)28-29-26)16-19-8-9-20-6-4-5-7-21(20)14-19/h4-14,17H,15-16H2,1-3H3,(H,27,28,29).
What are the key properties of 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(naphthalen-2-ylmethyl)-3-oxo-N-(4-propan-2-ylsulfonylphenyl)propanamide?
3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(naphthalen-2-ylmethyl)-3-oxo-N-(4-propan-2-ylsulfonylphenyl)propanamide has a molecular weight of 490.59 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(naphthalen-2-ylmethyl)-3-oxo-N-(4-propan-2-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 505114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).