2-(aminomethyl)-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-1,3-thiazole-4-carboxamide

C18H22N4O2S — CID 119749382

IUPAC2-(aminomethyl)-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESNCc1nc(C(=O)Nc2ccc(CCC(=O)N3CCCC3)cc2)cs1
InChIInChI=1S/C18H22N4O2S/c19-11-16-21-15(12-25-16)18(24)20-14-6-3-13(4-7-14)5-8-17(23)22-9-1-2-10-22/h3-4,6-7,12H,1-2,5,8-11,19H2,(H,20,24)
InChIKeyYNNZCIBFWKTVBS-UHFFFAOYSA-N
MW358.47 g/mol
LogP2.41
Rot. Bonds6

About 2-(aminomethyl)-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-1,3-thiazole-4-carboxamide

2-(aminomethyl)-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 119749382) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-1,3-thiazole-4-carboxamide
PubChem CID119749382
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name2-(aminomethyl)-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESNCc1nc(C(=O)Nc2ccc(CCC(=O)N3CCCC3)cc2)cs1
InChIInChI=1S/C18H22N4O2S/c19-11-16-21-15(12-25-16)18(24)20-14-6-3-13(4-7-14)5-8-17(23)22-9-1-2-10-22/h3-4,6-7,12H,1-2,5,8-11,19H2,(H,20,24)
InChIKeyYNNZCIBFWKTVBS-UHFFFAOYSA-N
XLogP2.41
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(aminomethyl)-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 119869869
2-(aminomethyl)-N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-1,3-thiazole-4-carboxamide
CID 119848862
2-(aminomethyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 119832087
2-(2-aminoethyl)-N-[4-(azepane-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120624449
1-[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 119754713
2-(aminomethyl)-N-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 66378569
2-(2-aminoethyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,3-thiazole-4-carboxamide
CID 66388742
2-(aminomethyl)-N-[2-(pyrrolidine-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide
CID 119684716
2-(2-aminoethyl)-N-[3-(azepan-1-yl)-3-oxopropyl]-1,3-thiazole-4-carboxamide
CID 120629089
2-(aminomethyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 66376479
(2S)-2-amino-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]propanamide;hydrochloride
CID 119303606
2-(aminomethyl)-N-[4-(dimethylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide
CID 66377436

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(aminomethyl)-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-1,3-thiazole-4-carboxamide (CID 119749382) is 2-(aminomethyl)-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(aminomethyl)-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(aminomethyl)-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-1,3-thiazole-4-carboxamide is NCc1nc(C(=O)Nc2ccc(CCC(=O)N3CCCC3)cc2)cs1.
What is the InChIKey of 2-(aminomethyl)-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is YNNZCIBFWKTVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c19-11-16-21-15(12-25-16)18(24)20-14-6-3-13(4-7-14)5-8-17(23)22-9-1-2-10-22/h3-4,6-7,12H,1-2,5,8-11,19H2,(H,20,24).
What are the key properties of 2-(aminomethyl)-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-1,3-thiazole-4-carboxamide?
2-(aminomethyl)-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 358.47 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 119749382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).