N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide

C18H21N5O4S — CID 55560786

IUPACN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
SMILESCc1cc(NC(=O)Cn2c(=O)n(C)c3ccccc32)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H21N5O4S/c1-12-9-16(23(20-12)13-7-8-28(26,27)11-13)19-17(24)10-22-15-6-4-3-5-14(15)21(2)18(22)25/h3-6,9,13H,7-8,10-11H2,1-2H3,(H,19,24)
InChIKeyRHBUWRFCRFEJTQ-UHFFFAOYSA-N
MW403.46 g/mol
LogP0.84
Rot. Bonds4

About N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide

N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide (PubChem CID 55560786) has the molecular formula C18H21N5O4S and a molecular weight of 403.46 g/mol. Its IUPAC name is N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
PubChem CID55560786
Molecular FormulaC18H21N5O4S
Molecular Weight403.46 g/mol
Exact Mass403.13
IUPAC NameN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
SMILESCc1cc(NC(=O)Cn2c(=O)n(C)c3ccccc32)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H21N5O4S/c1-12-9-16(23(20-12)13-7-8-28(26,27)11-13)19-17(24)10-22-15-6-4-3-5-14(15)21(2)18(22)25/h3-6,9,13H,7-8,10-11H2,1-2H3,(H,19,24)
InChIKeyRHBUWRFCRFEJTQ-UHFFFAOYSA-N
XLogP0.84
TPSA107.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-indol-1-ylacetamide
CID 52521217
4-benzamido-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide
CID 55556997
N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-(2-methylphenoxy)acetamide
CID 27543096
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-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 55463949
2-cyclohexyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 78805795
2-[[cyclopropyl(phenyl)methyl]amino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 112806625
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 55560494
2-[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 55560320
ethyl N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]carbamate
CID 99976088
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-phenylpyrimidine-5-carboxamide
CID 47781441
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetamide
CID 55465671

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide?
The IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide (CID 55560786) is N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide.
What is the SMILES notation for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide?
The canonical SMILES for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide is Cc1cc(NC(=O)Cn2c(=O)n(C)c3ccccc32)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide?
The InChIKey is RHBUWRFCRFEJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4S/c1-12-9-16(23(20-12)13-7-8-28(26,27)11-13)19-17(24)10-22-15-6-4-3-5-14(15)21(2)18(22)25/h3-6,9,13H,7-8,10-11H2,1-2H3,(H,19,24).
What are the key properties of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide?
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide has a molecular weight of 403.46 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide is sourced from PubChem (CID 55560786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).