1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenyl-4-thiophen-2-yl-1,3-thiazol-5-yl)ethanone

C20H21N3OS2 — CID 119485358

IUPAC1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenyl-4-thiophen-2-yl-1,3-thiazol-5-yl)ethanone
SMILESNCC1CCN(C(=O)Cc2sc(-c3ccccc3)nc2-c2cccs2)C1
InChIInChI=1S/C20H21N3OS2/c21-12-14-8-9-23(13-14)18(24)11-17-19(16-7-4-10-25-16)22-20(26-17)15-5-2-1-3-6-15/h1-7,10,14H,8-9,11-13,21H2
InChIKeyVVAJDRNJTBCUAJ-UHFFFAOYSA-N
MW383.54 g/mol
LogP3.89
Rot. Bonds5

About 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenyl-4-thiophen-2-yl-1,3-thiazol-5-yl)ethanone

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenyl-4-thiophen-2-yl-1,3-thiazol-5-yl)ethanone (PubChem CID 119485358) has the molecular formula C20H21N3OS2 and a molecular weight of 383.54 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenyl-4-thiophen-2-yl-1,3-thiazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenyl-4-thiophen-2-yl-1,3-thiazol-5-yl)ethanone
PubChem CID119485358
Molecular FormulaC20H21N3OS2
Molecular Weight383.54 g/mol
Exact Mass383.11
IUPAC Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenyl-4-thiophen-2-yl-1,3-thiazol-5-yl)ethanone
SMILESNCC1CCN(C(=O)Cc2sc(-c3ccccc3)nc2-c2cccs2)C1
InChIInChI=1S/C20H21N3OS2/c21-12-14-8-9-23(13-14)18(24)11-17-19(16-7-4-10-25-16)22-20(26-17)15-5-2-1-3-6-15/h1-7,10,14H,8-9,11-13,21H2
InChIKeyVVAJDRNJTBCUAJ-UHFFFAOYSA-N
XLogP3.89
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-phenyl-4-thiophen-2-yl-1,3-thiazol-5-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 2499665
tert-butyl N-[1-[2-(2-phenyl-4-thiophen-2-yl-1,3-thiazol-5-yl)acetyl]piperidin-4-yl]carbamate
CID 55972662
1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]-2-(2-phenyl-4-thiophen-2-yl-1,3-thiazol-5-yl)ethanone
CID 55972076
(2-phenyl-4-thiophen-2-yl-1,3-thiazol-5-yl)methanamine
CID 28709445
2-(2-amino-4-thiophen-2-yl-1,3-thiazol-5-yl)-1-(4-methylpiperidin-1-yl)ethanone
CID 28714175
2-oxopropyl 2-(2-phenyl-4-thiophen-2-yl-1,3-thiazol-5-yl)acetate
CID 7998369
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 119412834
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 62372363
N-[4-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 119487058
1-[(3R)-3-(aminomethyl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 28706496
1-[3-(aminomethyl)piperidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride
CID 119465007
1-[3-(aminomethyl)piperidin-1-yl]-2-phenylethanone;hydrochloride
CID 119465087

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenyl-4-thiophen-2-yl-1,3-thiazol-5-yl)ethanone?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenyl-4-thiophen-2-yl-1,3-thiazol-5-yl)ethanone (CID 119485358) is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenyl-4-thiophen-2-yl-1,3-thiazol-5-yl)ethanone.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenyl-4-thiophen-2-yl-1,3-thiazol-5-yl)ethanone?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenyl-4-thiophen-2-yl-1,3-thiazol-5-yl)ethanone is NCC1CCN(C(=O)Cc2sc(-c3ccccc3)nc2-c2cccs2)C1.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenyl-4-thiophen-2-yl-1,3-thiazol-5-yl)ethanone?
The InChIKey is VVAJDRNJTBCUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS2/c21-12-14-8-9-23(13-14)18(24)11-17-19(16-7-4-10-25-16)22-20(26-17)15-5-2-1-3-6-15/h1-7,10,14H,8-9,11-13,21H2.
What are the key properties of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenyl-4-thiophen-2-yl-1,3-thiazol-5-yl)ethanone?
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenyl-4-thiophen-2-yl-1,3-thiazol-5-yl)ethanone has a molecular weight of 383.54 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenyl-4-thiophen-2-yl-1,3-thiazol-5-yl)ethanone is sourced from PubChem (CID 119485358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).