2-[4-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]thiomorpholin-3-yl]acetic acid

C17H21N3O3S — CID 119211050

IUPAC2-[4-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]thiomorpholin-3-yl]acetic acid
SMILESCC1=NN(c2ccc(C(=O)N3CCSCC3CC(=O)O)cc2)CC1
InChIInChI=1S/C17H21N3O3S/c1-12-6-7-20(18-12)14-4-2-13(3-5-14)17(23)19-8-9-24-11-15(19)10-16(21)22/h2-5,15H,6-11H2,1H3,(H,21,22)
InChIKeyNTUBKYUZBOAVKQ-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.30
Rot. Bonds4

About 2-[4-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]thiomorpholin-3-yl]acetic acid

2-[4-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]thiomorpholin-3-yl]acetic acid (PubChem CID 119211050) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[4-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]thiomorpholin-3-yl]acetic acid
PubChem CID119211050
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name2-[4-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]thiomorpholin-3-yl]acetic acid
SMILESCC1=NN(c2ccc(C(=O)N3CCSCC3CC(=O)O)cc2)CC1
InChIInChI=1S/C17H21N3O3S/c1-12-6-7-20(18-12)14-4-2-13(3-5-14)17(23)19-8-9-24-11-15(19)10-16(21)22/h2-5,15H,6-11H2,1H3,(H,21,22)
InChIKeyNTUBKYUZBOAVKQ-UHFFFAOYSA-N
XLogP2.30
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]thiomorpholin-3-yl]acetic acid (CID 119211050) is 2-[4-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]thiomorpholin-3-yl]acetic acid is CC1=NN(c2ccc(C(=O)N3CCSCC3CC(=O)O)cc2)CC1.
What is the InChIKey of 2-[4-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is NTUBKYUZBOAVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-12-6-7-20(18-12)14-4-2-13(3-5-14)17(23)19-8-9-24-11-15(19)10-16(21)22/h2-5,15H,6-11H2,1H3,(H,21,22).
What are the key properties of 2-[4-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]thiomorpholin-3-yl]acetic acid?
2-[4-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 347.44 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 119211050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).