[2-(aminomethyl)-1,3-thiazol-4-yl]-(3-benzylpyrrolidin-1-yl)methanone

C16H19N3OS — CID 119725047

IUPAC[2-(aminomethyl)-1,3-thiazol-4-yl]-(3-benzylpyrrolidin-1-yl)methanone
SMILESNCc1nc(C(=O)N2CCC(Cc3ccccc3)C2)cs1
InChIInChI=1S/C16H19N3OS/c17-9-15-18-14(11-21-15)16(20)19-7-6-13(10-19)8-12-4-2-1-3-5-12/h1-5,11,13H,6-10,17H2
InChIKeyGXRRJIBMXTUWCC-UHFFFAOYSA-N
MW301.42 g/mol
LogP2.31
Rot. Bonds4

About [2-(aminomethyl)-1,3-thiazol-4-yl]-(3-benzylpyrrolidin-1-yl)methanone

[2-(aminomethyl)-1,3-thiazol-4-yl]-(3-benzylpyrrolidin-1-yl)methanone (PubChem CID 119725047) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is [2-(aminomethyl)-1,3-thiazol-4-yl]-(3-benzylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[2-(aminomethyl)-1,3-thiazol-4-yl]-(3-benzylpyrrolidin-1-yl)methanone
PubChem CID119725047
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name[2-(aminomethyl)-1,3-thiazol-4-yl]-(3-benzylpyrrolidin-1-yl)methanone
SMILESNCc1nc(C(=O)N2CCC(Cc3ccccc3)C2)cs1
InChIInChI=1S/C16H19N3OS/c17-9-15-18-14(11-21-15)16(20)19-7-6-13(10-19)8-12-4-2-1-3-5-12/h1-5,11,13H,6-10,17H2
InChIKeyGXRRJIBMXTUWCC-UHFFFAOYSA-N
XLogP2.31
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-benzylpiperidin-1-yl)methanone
CID 120616229
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-benzylpiperidin-1-yl)methanone;hydrochloride
CID 120616228
[(3R)-3-aminopyrrolidin-1-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone
CID 119410019
[2-(aminomethyl)-1,3-thiazol-4-yl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 66379644
2-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]acetic acid
CID 66390543
[2-(aminomethyl)-1,3-thiazol-4-yl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103532978
[2-(aminomethyl)-1,3-thiazol-4-yl]-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 107220790
2-(3-benzylpyrrolidine-1-carbonyl)pyridine-4-carboxylic acid
CID 122055218
[2-(aminomethyl)-1,3-thiazol-4-yl]-[3-(2-methylpropyl)piperidin-1-yl]methanone
CID 119807837
N-[1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]acetamide
CID 113402246
(3-benzylpyrrolidin-1-yl)-thiophen-2-ylmethanone
CID 110874320
(2-benzyl-1,3-thiazol-4-yl)-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 133115875

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-1,3-thiazol-4-yl]-(3-benzylpyrrolidin-1-yl)methanone?
The IUPAC name of [2-(aminomethyl)-1,3-thiazol-4-yl]-(3-benzylpyrrolidin-1-yl)methanone (CID 119725047) is [2-(aminomethyl)-1,3-thiazol-4-yl]-(3-benzylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [2-(aminomethyl)-1,3-thiazol-4-yl]-(3-benzylpyrrolidin-1-yl)methanone?
The canonical SMILES for [2-(aminomethyl)-1,3-thiazol-4-yl]-(3-benzylpyrrolidin-1-yl)methanone is NCc1nc(C(=O)N2CCC(Cc3ccccc3)C2)cs1.
What is the InChIKey of [2-(aminomethyl)-1,3-thiazol-4-yl]-(3-benzylpyrrolidin-1-yl)methanone?
The InChIKey is GXRRJIBMXTUWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c17-9-15-18-14(11-21-15)16(20)19-7-6-13(10-19)8-12-4-2-1-3-5-12/h1-5,11,13H,6-10,17H2.
What are the key properties of [2-(aminomethyl)-1,3-thiazol-4-yl]-(3-benzylpyrrolidin-1-yl)methanone?
[2-(aminomethyl)-1,3-thiazol-4-yl]-(3-benzylpyrrolidin-1-yl)methanone has a molecular weight of 301.42 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-1,3-thiazol-4-yl]-(3-benzylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 119725047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).