N-[(1-benzylpyrazol-4-yl)methyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylacetamide

C24H22N4O3S — CID 46637923

IUPACN-[(1-benzylpyrazol-4-yl)methyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylacetamide
SMILESCN(Cc1cnn(Cc2ccccc2)c1)C(=O)CN1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C24H22N4O3S/c1-26(14-19-13-25-27(16-19)15-18-7-3-2-4-8-18)23(29)17-28-21-11-5-9-20-10-6-12-22(24(20)21)32(28,30)31/h2-13,16H,14-15,17H2,1H3
InChIKeyRGWSWVFNCHVRQM-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.25
Rot. Bonds6

About N-[(1-benzylpyrazol-4-yl)methyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylacetamide

N-[(1-benzylpyrazol-4-yl)methyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylacetamide (PubChem CID 46637923) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is N-[(1-benzylpyrazol-4-yl)methyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-[(1-benzylpyrazol-4-yl)methyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylacetamide
PubChem CID46637923
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC NameN-[(1-benzylpyrazol-4-yl)methyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylacetamide
SMILESCN(Cc1cnn(Cc2ccccc2)c1)C(=O)CN1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C24H22N4O3S/c1-26(14-19-13-25-27(16-19)15-18-7-3-2-4-8-18)23(29)17-28-21-11-5-9-20-10-6-12-22(24(20)21)32(28,30)31/h2-13,16H,14-15,17H2,1H3
InChIKeyRGWSWVFNCHVRQM-UHFFFAOYSA-N
XLogP3.25
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[(1-benzylpyrazol-4-yl)methyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylacetamide with MolForge

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylacetamide
CID 31988321
N-[(2,4-dimethylphenyl)methyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylacetamide
CID 18196928
3-benzyl-1-[(1-benzylpyrazol-4-yl)methyl]-1-methylurea
CID 24664584
N-butyl-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-phenylacetamide
CID 43008463
N-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-2-(4-oxocinnolin-1-yl)acetamide
CID 9406480
4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methyl-N-[(4-methylphenyl)methyl]butanamide
CID 92682542
1-[(1-benzylpyrazol-4-yl)methyl]-1-methyl-3-naphthalen-1-ylurea
CID 17488706
N-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 17494264
(2R)-N-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-2-phenylbutanamide
CID 51925794
N-[(1-benzylpyrazol-4-yl)methyl]-3,4-diethoxy-N-methylbenzamide
CID 31798331
2-[cyclopropyl-[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]propanoic acid
CID 119202414
N-[(1-benzylpyrazol-4-yl)methyl]-N-methylbicyclo[1.1.0]butane-1-carboxamide
CID 166427424

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylacetamide?
The IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylacetamide (CID 46637923) is N-[(1-benzylpyrazol-4-yl)methyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylacetamide.
What is the SMILES notation for N-[(1-benzylpyrazol-4-yl)methyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylacetamide?
The canonical SMILES for N-[(1-benzylpyrazol-4-yl)methyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylacetamide is CN(Cc1cnn(Cc2ccccc2)c1)C(=O)CN1c2cccc3cccc(c23)S1(=O)=O.
What is the InChIKey of N-[(1-benzylpyrazol-4-yl)methyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylacetamide?
The InChIKey is RGWSWVFNCHVRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-26(14-19-13-25-27(16-19)15-18-7-3-2-4-8-18)23(29)17-28-21-11-5-9-20-10-6-12-22(24(20)21)32(28,30)31/h2-13,16H,14-15,17H2,1H3.
What are the key properties of N-[(1-benzylpyrazol-4-yl)methyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylacetamide?
N-[(1-benzylpyrazol-4-yl)methyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylacetamide has a molecular weight of 446.53 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrazol-4-yl)methyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylacetamide is sourced from PubChem (CID 46637923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).