N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide

C21H27N7O3S — CID 55469447

IUPACN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide
SMILESCc1cc(NC(=O)CN(C)C(C)c2ccc(-n3cncn3)cc2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C21H27N7O3S/c1-15-10-20(28(25-15)19-8-9-32(30,31)12-19)24-21(29)11-26(3)16(2)17-4-6-18(7-5-17)27-14-22-13-23-27/h4-7,10,13-14,16,19H,8-9,11-12H2,1-3H3,(H,24,29)
InChIKeyZCLOXMSMENTBTJ-UHFFFAOYSA-N
MW457.56 g/mol
LogP1.76
Rot. Bonds7

About N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide

N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide (PubChem CID 55469447) has the molecular formula C21H27N7O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide.

Molecular Properties

Compound NameN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide
PubChem CID55469447
Molecular FormulaC21H27N7O3S
Molecular Weight457.56 g/mol
Exact Mass457.19
IUPAC NameN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide
SMILESCc1cc(NC(=O)CN(C)C(C)c2ccc(-n3cncn3)cc2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C21H27N7O3S/c1-15-10-20(28(25-15)19-8-9-32(30,31)12-19)24-21(29)11-26(3)16(2)17-4-6-18(7-5-17)27-14-22-13-23-27/h4-7,10,13-14,16,19H,8-9,11-12H2,1-3H3,(H,24,29)
InChIKeyZCLOXMSMENTBTJ-UHFFFAOYSA-N
XLogP1.76
TPSA115.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]-N-(2,4,6-trichlorophenyl)acetamide
CID 46823144
N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide
CID 24507098
N-[2,6-di(propan-2-yl)phenyl]-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide
CID 46823193
2-(3,4-difluoro-N-methylanilino)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 86831869
N-(2-chloro-4,6-dimethylphenyl)-2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide
CID 27651283
2-(dibenzylamino)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 75864752
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]acetamide
CID 55469758
2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 60500154
2-(3-chloro-4-fluoro-N-methylanilino)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 138999548
2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 55572077
2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]-N-(4-piperidin-1-ylphenyl)acetamide
CID 78807265
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 9471486

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide?
The IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide (CID 55469447) is N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide.
What is the SMILES notation for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide?
The canonical SMILES for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide is Cc1cc(NC(=O)CN(C)C(C)c2ccc(-n3cncn3)cc2)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide?
The InChIKey is ZCLOXMSMENTBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O3S/c1-15-10-20(28(25-15)19-8-9-32(30,31)12-19)24-21(29)11-26(3)16(2)17-4-6-18(7-5-17)27-14-22-13-23-27/h4-7,10,13-14,16,19H,8-9,11-12H2,1-3H3,(H,24,29).
What are the key properties of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide?
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide has a molecular weight of 457.56 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide is sourced from PubChem (CID 55469447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).