(2R)-2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide

C21H28N6O4S — CID 124816357

IUPAC(2R)-2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)[C@H](C)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C21H28N6O4S/c1-12-17(13(2)27(25-12)16-7-8-32(30,31)11-16)10-26(4)14(3)20(28)22-15-5-6-18-19(9-15)24-21(29)23-18/h5-6,9,14,16H,7-8,10-11H2,1-4H3,(H,22,28)(H2,23,24,29)/t14-,16+/m1/s1
InChIKeyLGVAVASKPITUSK-ZBFHGGJFSA-N
MW460.56 g/mol
LogP1.49
Rot. Bonds6

About (2R)-2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide

(2R)-2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide (PubChem CID 124816357) has the molecular formula C21H28N6O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is (2R)-2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
PubChem CID124816357
Molecular FormulaC21H28N6O4S
Molecular Weight460.56 g/mol
Exact Mass460.19
IUPAC Name(2R)-2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)[C@H](C)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C21H28N6O4S/c1-12-17(13(2)27(25-12)16-7-8-32(30,31)11-16)10-26(4)14(3)20(28)22-15-5-6-18-19(9-15)24-21(29)23-18/h5-6,9,14,16H,7-8,10-11H2,1-4H3,(H,22,28)(H2,23,24,29)/t14-,16+/m1/s1
InChIKeyLGVAVASKPITUSK-ZBFHGGJFSA-N
XLogP1.49
TPSA132.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide with MolForge

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Related Compounds

1-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-3-(3-methylphenyl)urea
CID 24528970
2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-N-(4-fluorophenyl)acetamide
CID 8994662
(1S)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-1-(4-fluorophenyl)-N-methylethanamine
CID 8995223
2-[(4-chlorophenyl)methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 45352861
tert-butyl N-[4-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylcarbamoyl]phenyl]carbamate
CID 41438657
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N,6-dimethylpyridine-2-carboxamide
CID 43074837
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3,3-diphenylpropanamide
CID 17488246
2-[(4-tert-butylphenyl)methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 45281424
(2S)-2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone
CID 51684127
(2S)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 25491326
(2R)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 9460877
N-[(2,6-dichlorophenyl)methyl]-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 8994602

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?
The IUPAC name of (2R)-2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide (CID 124816357) is (2R)-2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide.
What is the SMILES notation for (2R)-2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?
The canonical SMILES for (2R)-2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide is Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)[C@H](C)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of (2R)-2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?
The InChIKey is LGVAVASKPITUSK-ZBFHGGJFSA-N. The full InChI is InChI=1S/C21H28N6O4S/c1-12-17(13(2)27(25-12)16-7-8-32(30,31)11-16)10-26(4)14(3)20(28)22-15-5-6-18-19(9-15)24-21(29)23-18/h5-6,9,14,16H,7-8,10-11H2,1-4H3,(H,22,28)(H2,23,24,29)/t14-,16+/m1/s1.
What are the key properties of (2R)-2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?
(2R)-2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide has a molecular weight of 460.56 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide is sourced from PubChem (CID 124816357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).