N-[4-[(dimethylamino)methyl]phenyl]sulfanyl-2-[4-(1-methylpyrazol-4-yl)-2,6-di(propan-2-yl)phenyl]acetamide

C27H36N4OS — CID 167148469

IUPACN-[4-[(dimethylamino)methyl]phenyl]sulfanyl-2-[4-(1-methylpyrazol-4-yl)-2,6-di(propan-2-yl)phenyl]acetamide
SMILESCC(C)c1cc(-c2cnn(C)c2)cc(C(C)C)c1CC(=O)NSc1ccc(CN(C)C)cc1
InChIInChI=1S/C27H36N4OS/c1-18(2)24-12-21(22-15-28-31(7)17-22)13-25(19(3)4)26(24)14-27(32)29-33-23-10-8-20(9-11-23)16-30(5)6/h8-13,15,17-19H,14,16H2,1-7H3,(H,29,32)
InChIKeyNYKKVKHJXCDWQQ-UHFFFAOYSA-N
MW464.68 g/mol
LogP5.76
Rot. Bonds9

About N-[4-[(dimethylamino)methyl]phenyl]sulfanyl-2-[4-(1-methylpyrazol-4-yl)-2,6-di(propan-2-yl)phenyl]acetamide

N-[4-[(dimethylamino)methyl]phenyl]sulfanyl-2-[4-(1-methylpyrazol-4-yl)-2,6-di(propan-2-yl)phenyl]acetamide (PubChem CID 167148469) has the molecular formula C27H36N4OS and a molecular weight of 464.68 g/mol. Its IUPAC name is N-[4-[(dimethylamino)methyl]phenyl]sulfanyl-2-[4-(1-methylpyrazol-4-yl)-2,6-di(propan-2-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(dimethylamino)methyl]phenyl]sulfanyl-2-[4-(1-methylpyrazol-4-yl)-2,6-di(propan-2-yl)phenyl]acetamide
PubChem CID167148469
Molecular FormulaC27H36N4OS
Molecular Weight464.68 g/mol
Exact Mass464.26
IUPAC NameN-[4-[(dimethylamino)methyl]phenyl]sulfanyl-2-[4-(1-methylpyrazol-4-yl)-2,6-di(propan-2-yl)phenyl]acetamide
SMILESCC(C)c1cc(-c2cnn(C)c2)cc(C(C)C)c1CC(=O)NSc1ccc(CN(C)C)cc1
InChIInChI=1S/C27H36N4OS/c1-18(2)24-12-21(22-15-28-31(7)17-22)13-25(19(3)4)26(24)14-27(32)29-33-23-10-8-20(9-11-23)16-30(5)6/h8-13,15,17-19H,14,16H2,1-7H3,(H,29,32)
InChIKeyNYKKVKHJXCDWQQ-UHFFFAOYSA-N
XLogP5.76
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.68
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[(dimethylamino)methyl]phenyl]sulfanyl-2-[4-(1-methylpyrazol-4-yl)-2,6-di(propan-2-yl)phenyl]acetamide 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

N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(2-methylpyrimidin-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide
CID 137459040
2-[4-cyano-2,6-di(propan-2-yl)phenyl]acetamide;S-[4-[(dimethylamino)methyl]phenyl]thiohydroxylamine
CID 142522393
N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-isoquinolin-1-yl-2,6-di(propan-2-yl)phenyl]acetamide
CID 138579498
2-[4-[2-[[4-[(dimethylamino)methyl]phenyl]sulfonylamino]-2-oxoethyl]-3,5-di(propan-2-yl)phenyl]benzamide
CID 166008260
N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-(2-fluoro-3-methylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide
CID 166008136
N,1-dimethyl-N-[(4-methylsulfanylphenyl)methyl]pyrazole-4-carboxamide
CID 39969648
N-[[4-(difluoromethylsulfanyl)phenyl]methyl]-N,1-dimethylpyrazole-4-carboxamide
CID 49225172
1,1-dimethyl-3-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]urea
CID 122274541
2-amino-N-[(1S,2S)-2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 126644119
N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-3-propan-2-ylfuran-2-carboxamide
CID 100757837
N,N-dimethyl-1-[4-[4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]methanamine
CID 46885677
N,N-dimethyl-2-[4-[2-methyl-4-(1-methylpyrazol-4-yl)-6-propan-2-ylanilino]pyrrolo[3,2-c]pyridin-1-yl]acetamide
CID 146283990

Frequently Asked Questions

What is the IUPAC name of N-[4-[(dimethylamino)methyl]phenyl]sulfanyl-2-[4-(1-methylpyrazol-4-yl)-2,6-di(propan-2-yl)phenyl]acetamide?
The IUPAC name of N-[4-[(dimethylamino)methyl]phenyl]sulfanyl-2-[4-(1-methylpyrazol-4-yl)-2,6-di(propan-2-yl)phenyl]acetamide (CID 167148469) is N-[4-[(dimethylamino)methyl]phenyl]sulfanyl-2-[4-(1-methylpyrazol-4-yl)-2,6-di(propan-2-yl)phenyl]acetamide.
What is the SMILES notation for N-[4-[(dimethylamino)methyl]phenyl]sulfanyl-2-[4-(1-methylpyrazol-4-yl)-2,6-di(propan-2-yl)phenyl]acetamide?
The canonical SMILES for N-[4-[(dimethylamino)methyl]phenyl]sulfanyl-2-[4-(1-methylpyrazol-4-yl)-2,6-di(propan-2-yl)phenyl]acetamide is CC(C)c1cc(-c2cnn(C)c2)cc(C(C)C)c1CC(=O)NSc1ccc(CN(C)C)cc1.
What is the InChIKey of N-[4-[(dimethylamino)methyl]phenyl]sulfanyl-2-[4-(1-methylpyrazol-4-yl)-2,6-di(propan-2-yl)phenyl]acetamide?
The InChIKey is NYKKVKHJXCDWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4OS/c1-18(2)24-12-21(22-15-28-31(7)17-22)13-25(19(3)4)26(24)14-27(32)29-33-23-10-8-20(9-11-23)16-30(5)6/h8-13,15,17-19H,14,16H2,1-7H3,(H,29,32).
What are the key properties of N-[4-[(dimethylamino)methyl]phenyl]sulfanyl-2-[4-(1-methylpyrazol-4-yl)-2,6-di(propan-2-yl)phenyl]acetamide?
N-[4-[(dimethylamino)methyl]phenyl]sulfanyl-2-[4-(1-methylpyrazol-4-yl)-2,6-di(propan-2-yl)phenyl]acetamide has a molecular weight of 464.68 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(dimethylamino)methyl]phenyl]sulfanyl-2-[4-(1-methylpyrazol-4-yl)-2,6-di(propan-2-yl)phenyl]acetamide is sourced from PubChem (CID 167148469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).