2-(aminomethyl)-N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]-1,3-thiazole-4-carboxamide

C17H20N4O2S — CID 119719349

IUPAC2-(aminomethyl)-N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]-1,3-thiazole-4-carboxamide
SMILESNCc1nc(C(=O)NC(CN2CCCC2=O)c2ccccc2)cs1
InChIInChI=1S/C17H20N4O2S/c18-9-15-19-14(11-24-15)17(23)20-13(12-5-2-1-3-6-12)10-21-8-4-7-16(21)22/h1-3,5-6,11,13H,4,7-10,18H2,(H,20,23)
InChIKeyXFWBZFZTASLEOX-UHFFFAOYSA-N
MW344.44 g/mol
LogP1.70
Rot. Bonds6

About 2-(aminomethyl)-N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]-1,3-thiazole-4-carboxamide

2-(aminomethyl)-N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]-1,3-thiazole-4-carboxamide (PubChem CID 119719349) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]-1,3-thiazole-4-carboxamide
PubChem CID119719349
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name2-(aminomethyl)-N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]-1,3-thiazole-4-carboxamide
SMILESNCc1nc(C(=O)NC(CN2CCCC2=O)c2ccccc2)cs1
InChIInChI=1S/C17H20N4O2S/c18-9-15-19-14(11-24-15)17(23)20-13(12-5-2-1-3-6-12)10-21-8-4-7-16(21)22/h1-3,5-6,11,13H,4,7-10,18H2,(H,20,23)
InChIKeyXFWBZFZTASLEOX-UHFFFAOYSA-N
XLogP1.70
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(aminomethyl)-N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]-1,3-thiazole-4-carboxamide (CID 119719349) is 2-(aminomethyl)-N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(aminomethyl)-N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(aminomethyl)-N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]-1,3-thiazole-4-carboxamide is NCc1nc(C(=O)NC(CN2CCCC2=O)c2ccccc2)cs1.
What is the InChIKey of 2-(aminomethyl)-N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is XFWBZFZTASLEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c18-9-15-19-14(11-24-15)17(23)20-13(12-5-2-1-3-6-12)10-21-8-4-7-16(21)22/h1-3,5-6,11,13H,4,7-10,18H2,(H,20,23).
What are the key properties of 2-(aminomethyl)-N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]-1,3-thiazole-4-carboxamide?
2-(aminomethyl)-N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 344.44 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 119719349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).