N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-5-phenyl-1H-pyrazole-4-carboxamide

C22H22N4O2S — CID 56552323

IUPACN-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-5-phenyl-1H-pyrazole-4-carboxamide
SMILESO=C(Nc1ccc(CC(=O)N2CCSCC2)cc1)c1cn[nH]c1-c1ccccc1
InChIInChI=1S/C22H22N4O2S/c27-20(26-10-12-29-13-11-26)14-16-6-8-18(9-7-16)24-22(28)19-15-23-25-21(19)17-4-2-1-3-5-17/h1-9,15H,10-14H2,(H,23,25)(H,24,28)
InChIKeyRMPPTVKQCQGRPN-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.45
Rot. Bonds5

About N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-5-phenyl-1H-pyrazole-4-carboxamide

N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-5-phenyl-1H-pyrazole-4-carboxamide (PubChem CID 56552323) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-5-phenyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-5-phenyl-1H-pyrazole-4-carboxamide
PubChem CID56552323
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC NameN-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-5-phenyl-1H-pyrazole-4-carboxamide
SMILESO=C(Nc1ccc(CC(=O)N2CCSCC2)cc1)c1cn[nH]c1-c1ccccc1
InChIInChI=1S/C22H22N4O2S/c27-20(26-10-12-29-13-11-26)14-16-6-8-18(9-7-16)24-22(28)19-15-23-25-21(19)17-4-2-1-3-5-17/h1-9,15H,10-14H2,(H,23,25)(H,24,28)
InChIKeyRMPPTVKQCQGRPN-UHFFFAOYSA-N
XLogP3.45
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-5-phenyl-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-5-phenyl-1H-pyrazole-4-carboxamide (CID 56552323) is N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-5-phenyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-5-phenyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-5-phenyl-1H-pyrazole-4-carboxamide is O=C(Nc1ccc(CC(=O)N2CCSCC2)cc1)c1cn[nH]c1-c1ccccc1.
What is the InChIKey of N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-5-phenyl-1H-pyrazole-4-carboxamide?
The InChIKey is RMPPTVKQCQGRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c27-20(26-10-12-29-13-11-26)14-16-6-8-18(9-7-16)24-22(28)19-15-23-25-21(19)17-4-2-1-3-5-17/h1-9,15H,10-14H2,(H,23,25)(H,24,28).
What are the key properties of N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-5-phenyl-1H-pyrazole-4-carboxamide?
N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-5-phenyl-1H-pyrazole-4-carboxamide has a molecular weight of 406.51 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-5-phenyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 56552323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).