2-[4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]thiomorpholin-3-yl]acetic acid

C12H18N4O3S — CID 66442993

IUPAC2-[4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]thiomorpholin-3-yl]acetic acid
SMILESCc1[nH]ncc1CNC(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C12H18N4O3S/c1-8-9(6-14-15-8)5-13-12(19)16-2-3-20-7-10(16)4-11(17)18/h6,10H,2-5,7H2,1H3,(H,13,19)(H,14,15)(H,17,18)
InChIKeyZNCAXFATLPCRLV-UHFFFAOYSA-N
MW298.37 g/mol
LogP0.82
Rot. Bonds4

About 2-[4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]thiomorpholin-3-yl]acetic acid

2-[4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]thiomorpholin-3-yl]acetic acid (PubChem CID 66442993) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-[4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]thiomorpholin-3-yl]acetic acid
PubChem CID66442993
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name2-[4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]thiomorpholin-3-yl]acetic acid
SMILESCc1[nH]ncc1CNC(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C12H18N4O3S/c1-8-9(6-14-15-8)5-13-12(19)16-2-3-20-7-10(16)4-11(17)18/h6,10H,2-5,7H2,1H3,(H,13,19)(H,14,15)(H,17,18)
InChIKeyZNCAXFATLPCRLV-UHFFFAOYSA-N
XLogP0.82
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]thiomorpholin-3-yl]acetic acid (CID 66442993) is 2-[4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]thiomorpholin-3-yl]acetic acid is Cc1[nH]ncc1CNC(=O)N1CCSCC1CC(=O)O.
What is the InChIKey of 2-[4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is ZNCAXFATLPCRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-8-9(6-14-15-8)5-13-12(19)16-2-3-20-7-10(16)4-11(17)18/h6,10H,2-5,7H2,1H3,(H,13,19)(H,14,15)(H,17,18).
What are the key properties of 2-[4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]thiomorpholin-3-yl]acetic acid?
2-[4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 298.37 g/mol, XLogP of 0.82, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66442993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).