2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]butanamide

C18H24N4O3S — CID 71912710

IUPAC2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]butanamide
SMILESCC(C)C(C(=O)NCc1ccc(-n2cccn2)cc1)N1CCCS1(=O)=O
InChIInChI=1S/C18H24N4O3S/c1-14(2)17(22-11-4-12-26(22,24)25)18(23)19-13-15-5-7-16(8-6-15)21-10-3-9-20-21/h3,5-10,14,17H,4,11-13H2,1-2H3,(H,19,23)
InChIKeyLTTVVNMZCNYPIC-UHFFFAOYSA-N
MW376.48 g/mol
LogP1.55
Rot. Bonds6

About 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]butanamide

2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]butanamide (PubChem CID 71912710) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]butanamide.

Molecular Properties

Compound Name2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]butanamide
PubChem CID71912710
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]butanamide
SMILESCC(C)C(C(=O)NCc1ccc(-n2cccn2)cc1)N1CCCS1(=O)=O
InChIInChI=1S/C18H24N4O3S/c1-14(2)17(22-11-4-12-26(22,24)25)18(23)19-13-15-5-7-16(8-6-15)21-10-3-9-20-21/h3,5-10,14,17H,4,11-13H2,1-2H3,(H,19,23)
InChIKeyLTTVVNMZCNYPIC-UHFFFAOYSA-N
XLogP1.55
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-3-(methylamino)-N-[(4-pyrazol-1-ylphenyl)methyl]propanamide;hydrochloride
CID 119725281
tert-butyl N-[(2S)-1-oxo-1-[(4-pyrazol-1-ylphenyl)methylamino]propan-2-yl]carbamate
CID 94462168
1-amino-N-[(4-pyrazol-1-ylphenyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119290430
N-propan-2-yl-2-[(4-pyrazol-1-ylphenyl)methylamino]acetamide
CID 43232183
(2R)-2-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]morpholine-4-carboxamide
CID 94031304
1-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 95152415
2-(2-oxopiperidin-1-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]acetamide
CID 78883415
1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 94030644
1-[(4-pyrazol-1-ylphenyl)methylamino]cyclopentane-1-carboxylic acid
CID 136516250
2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]acetamide
CID 55698077
(2R)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]butanamide
CID 98727349
7-amino-N-[(4-pyrazol-1-ylphenyl)methyl]heptanamide;hydrochloride
CID 119725260

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]butanamide?
The IUPAC name of 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]butanamide (CID 71912710) is 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]butanamide.
What is the SMILES notation for 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]butanamide?
The canonical SMILES for 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]butanamide is CC(C)C(C(=O)NCc1ccc(-n2cccn2)cc1)N1CCCS1(=O)=O.
What is the InChIKey of 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]butanamide?
The InChIKey is LTTVVNMZCNYPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-14(2)17(22-11-4-12-26(22,24)25)18(23)19-13-15-5-7-16(8-6-15)21-10-3-9-20-21/h3,5-10,14,17H,4,11-13H2,1-2H3,(H,19,23).
What are the key properties of 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]butanamide?
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]butanamide has a molecular weight of 376.48 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]butanamide is sourced from PubChem (CID 71912710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).