N-methyl-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-[(2-pyrazol-1-ylphenyl)methyl]acetamide

C18H23N5OS — CID 56711429

IUPACN-methyl-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-[(2-pyrazol-1-ylphenyl)methyl]acetamide
SMILESC[C@@H]1C[C@@H](CC(=O)N(C)Cc2ccccc2-n2cccn2)NC(=S)N1
InChIInChI=1S/C18H23N5OS/c1-13-10-15(21-18(25)20-13)11-17(24)22(2)12-14-6-3-4-7-16(14)23-9-5-8-19-23/h3-9,13,15H,10-12H2,1-2H3,(H2,20,21,25)/t13-,15+/m1/s1
InChIKeyWFVMDDHHCYNUBB-HIFRSBDPSA-N
MW357.48 g/mol
LogP1.85
Rot. Bonds5

About N-methyl-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-[(2-pyrazol-1-ylphenyl)methyl]acetamide

N-methyl-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-[(2-pyrazol-1-ylphenyl)methyl]acetamide (PubChem CID 56711429) has the molecular formula C18H23N5OS and a molecular weight of 357.48 g/mol. Its IUPAC name is N-methyl-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-[(2-pyrazol-1-ylphenyl)methyl]acetamide.

Molecular Properties

Compound NameN-methyl-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-[(2-pyrazol-1-ylphenyl)methyl]acetamide
PubChem CID56711429
Molecular FormulaC18H23N5OS
Molecular Weight357.48 g/mol
Exact Mass357.16
IUPAC NameN-methyl-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-[(2-pyrazol-1-ylphenyl)methyl]acetamide
SMILESC[C@@H]1C[C@@H](CC(=O)N(C)Cc2ccccc2-n2cccn2)NC(=S)N1
InChIInChI=1S/C18H23N5OS/c1-13-10-15(21-18(25)20-13)11-17(24)22(2)12-14-6-3-4-7-16(14)23-9-5-8-19-23/h3-9,13,15H,10-12H2,1-2H3,(H2,20,21,25)/t13-,15+/m1/s1
InChIKeyWFVMDDHHCYNUBB-HIFRSBDPSA-N
XLogP1.85
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-methyl-N-[(2-pyrazol-1-ylphenyl)methyl]oxolane-2-carboxamide
CID 56755678
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CID 82608522
N-methyl-N-[(2-pyrazol-1-ylphenyl)methyl]-2-(2-pyrrolidin-1-ylethylsulfanyl)acetamide
CID 91764030
6-amino-N-methyl-N-[(2-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide
CID 91793396
N-methyl-2-pyrazol-1-yl-N-[(2-pyrazol-1-ylphenyl)methyl]butanamide
CID 72923212
1-cyclopentyl-N-methyl-5-oxo-N-[(2-pyrazol-1-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 70721590
(2R)-3-[methyl-[(2-pyrazol-1-ylphenyl)methyl]amino]propane-1,2-diol
CID 95141112
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]acetamide;dihydrochloride
CID 119836459
3,5-dimethyl-N-[(2-pyrazol-1-ylphenyl)methyl]cyclohexan-1-amine
CID 64750644
N-methyl-N-[(2-methylphenyl)methyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119681708
N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]-2-thiomorpholin-3-ylacetamide
CID 119940858
6-(3-aminocyclobutyl)-4-N-methyl-4-N-[(2-pyrazol-1-ylphenyl)methyl]pyrimidine-2,4-diamine;dihydrochloride
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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-[(2-pyrazol-1-ylphenyl)methyl]acetamide?
The IUPAC name of N-methyl-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-[(2-pyrazol-1-ylphenyl)methyl]acetamide (CID 56711429) is N-methyl-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-[(2-pyrazol-1-ylphenyl)methyl]acetamide.
What is the SMILES notation for N-methyl-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-[(2-pyrazol-1-ylphenyl)methyl]acetamide?
The canonical SMILES for N-methyl-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-[(2-pyrazol-1-ylphenyl)methyl]acetamide is C[C@@H]1C[C@@H](CC(=O)N(C)Cc2ccccc2-n2cccn2)NC(=S)N1.
What is the InChIKey of N-methyl-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-[(2-pyrazol-1-ylphenyl)methyl]acetamide?
The InChIKey is WFVMDDHHCYNUBB-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H23N5OS/c1-13-10-15(21-18(25)20-13)11-17(24)22(2)12-14-6-3-4-7-16(14)23-9-5-8-19-23/h3-9,13,15H,10-12H2,1-2H3,(H2,20,21,25)/t13-,15+/m1/s1.
What are the key properties of N-methyl-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-[(2-pyrazol-1-ylphenyl)methyl]acetamide?
N-methyl-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-[(2-pyrazol-1-ylphenyl)methyl]acetamide has a molecular weight of 357.48 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-[(2-pyrazol-1-ylphenyl)methyl]acetamide is sourced from PubChem (CID 56711429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).