N-cyclopropyl-2-[[2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]acetyl]amino]benzamide

C23H31N5O4S — CID 40864233

IUPACN-cyclopropyl-2-[[2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]acetyl]amino]benzamide
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)Nc1ccccc1C(=O)NC1CC1
InChIInChI=1S/C23H31N5O4S/c1-15-20(16(2)28(26-15)18-10-11-33(31,32)14-18)12-27(3)13-22(29)25-21-7-5-4-6-19(21)23(30)24-17-8-9-17/h4-7,17-18H,8-14H2,1-3H3,(H,24,30)(H,25,29)/t18-/m1/s1
InChIKeyXNZSYTJYUXWNTO-GOSISDBHSA-N
MW473.60 g/mol
LogP1.82
Rot. Bonds8

About N-cyclopropyl-2-[[2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]acetyl]amino]benzamide

N-cyclopropyl-2-[[2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]acetyl]amino]benzamide (PubChem CID 40864233) has the molecular formula C23H31N5O4S and a molecular weight of 473.60 g/mol. Its IUPAC name is N-cyclopropyl-2-[[2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[[2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]acetyl]amino]benzamide
PubChem CID40864233
Molecular FormulaC23H31N5O4S
Molecular Weight473.60 g/mol
Exact Mass473.21
IUPAC NameN-cyclopropyl-2-[[2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]acetyl]amino]benzamide
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)Nc1ccccc1C(=O)NC1CC1
InChIInChI=1S/C23H31N5O4S/c1-15-20(16(2)28(26-15)18-10-11-33(31,32)14-18)12-27(3)13-22(29)25-21-7-5-4-6-19(21)23(30)24-17-8-9-17/h4-7,17-18H,8-14H2,1-3H3,(H,24,30)(H,25,29)/t18-/m1/s1
InChIKeyXNZSYTJYUXWNTO-GOSISDBHSA-N
XLogP1.82
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-N-(4-fluorophenyl)acetamide
CID 8994662
2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-(1H-indol-3-yl)ethanone
CID 40855336
N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-2-fluoro-N-methylbenzamide
CID 7671617
N-[(2,6-dichlorophenyl)methyl]-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 8994602
[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[2-(2-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8994801
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 9106334
N-cyclopentyl-2-[[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]acetyl]amino]benzamide
CID 9053688
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-1-(2-methoxyphenyl)-N-methylmethanamine
CID 8995163
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3,3-diphenylpropanamide
CID 17488246
1-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-3-(3-methylphenyl)urea
CID 24528970
N-cyclopropyl-2-[[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]acetyl]amino]benzamide
CID 40715510
2-[[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-4-methylphthalazin-1-one
CID 17479041

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[[2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]acetyl]amino]benzamide?
The IUPAC name of N-cyclopropyl-2-[[2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]acetyl]amino]benzamide (CID 40864233) is N-cyclopropyl-2-[[2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]acetyl]amino]benzamide.
What is the SMILES notation for N-cyclopropyl-2-[[2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]acetyl]amino]benzamide?
The canonical SMILES for N-cyclopropyl-2-[[2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]acetyl]amino]benzamide is Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)Nc1ccccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-2-[[2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]acetyl]amino]benzamide?
The InChIKey is XNZSYTJYUXWNTO-GOSISDBHSA-N. The full InChI is InChI=1S/C23H31N5O4S/c1-15-20(16(2)28(26-15)18-10-11-33(31,32)14-18)12-27(3)13-22(29)25-21-7-5-4-6-19(21)23(30)24-17-8-9-17/h4-7,17-18H,8-14H2,1-3H3,(H,24,30)(H,25,29)/t18-/m1/s1.
What are the key properties of N-cyclopropyl-2-[[2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]acetyl]amino]benzamide?
N-cyclopropyl-2-[[2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]acetyl]amino]benzamide has a molecular weight of 473.60 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[[2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]acetyl]amino]benzamide is sourced from PubChem (CID 40864233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).