(3,3-dimethyl-2-oxobutyl) 2-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]sulfanylbenzoate

C26H29N3O4S — CID 17493000

IUPAC(3,3-dimethyl-2-oxobutyl) 2-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]sulfanylbenzoate
SMILESCN(Cc1cnn(-c2ccccc2)c1)C(=O)CSc1ccccc1C(=O)OCC(=O)C(C)(C)C
InChIInChI=1S/C26H29N3O4S/c1-26(2,3)23(30)17-33-25(32)21-12-8-9-13-22(21)34-18-24(31)28(4)15-19-14-27-29(16-19)20-10-6-5-7-11-20/h5-14,16H,15,17-18H2,1-4H3
InChIKeyLVNKZWMBHMXJKB-UHFFFAOYSA-N
MW479.60 g/mol
LogP4.39
Rot. Bonds9

About (3,3-dimethyl-2-oxobutyl) 2-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]sulfanylbenzoate

(3,3-dimethyl-2-oxobutyl) 2-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]sulfanylbenzoate (PubChem CID 17493000) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 2-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 2-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]sulfanylbenzoate
PubChem CID17493000
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Name(3,3-dimethyl-2-oxobutyl) 2-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]sulfanylbenzoate
SMILESCN(Cc1cnn(-c2ccccc2)c1)C(=O)CSc1ccccc1C(=O)OCC(=O)C(C)(C)C
InChIInChI=1S/C26H29N3O4S/c1-26(2,3)23(30)17-33-25(32)21-12-8-9-13-22(21)34-18-24(31)28(4)15-19-14-27-29(16-19)20-10-6-5-7-11-20/h5-14,16H,15,17-18H2,1-4H3
InChIKeyLVNKZWMBHMXJKB-UHFFFAOYSA-N
XLogP4.39
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3,3-dimethyl-2-oxobutyl) 2-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]sulfanylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]sulfanylbenzoic acid
CID 17494555
N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-sulfanylacetamide
CID 122174227
[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 18127668
(3,3-dimethyl-2-oxobutyl) 2-(2-anilino-2-oxoethyl)sulfanylbenzoate
CID 17497401
2-hydroxy-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 24551539
2-(benzhydrylamino)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 24648715
N-methyl-2-(2-methylphenoxy)-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 8950361
2-(4-fluorophenoxy)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 8961646
N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 55467557
2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 70764529
N-methyl-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 16578997
N-methyl-2-[methyl-[(4-methylphenyl)methyl]amino]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 18166240

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 2-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 2-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]sulfanylbenzoate (CID 17493000) is (3,3-dimethyl-2-oxobutyl) 2-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 2-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 2-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]sulfanylbenzoate is CN(Cc1cnn(-c2ccccc2)c1)C(=O)CSc1ccccc1C(=O)OCC(=O)C(C)(C)C.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 2-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]sulfanylbenzoate?
The InChIKey is LVNKZWMBHMXJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-26(2,3)23(30)17-33-25(32)21-12-8-9-13-22(21)34-18-24(31)28(4)15-19-14-27-29(16-19)20-10-6-5-7-11-20/h5-14,16H,15,17-18H2,1-4H3.
What are the key properties of (3,3-dimethyl-2-oxobutyl) 2-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]sulfanylbenzoate?
(3,3-dimethyl-2-oxobutyl) 2-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]sulfanylbenzoate has a molecular weight of 479.60 g/mol, XLogP of 4.39, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 2-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 17493000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).