[2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]-(2,5-dihydropyrrol-1-yl)methanone

C16H17N3OS — CID 3813109

IUPAC[2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]-(2,5-dihydropyrrol-1-yl)methanone
SMILESNC(Cc1ccccc1)c1nc(C(=O)N2CC=CC2)cs1
InChIInChI=1S/C16H17N3OS/c17-13(10-12-6-2-1-3-7-12)15-18-14(11-21-15)16(20)19-8-4-5-9-19/h1-7,11,13H,8-10,17H2
InChIKeyGQNGOOHOORLVJA-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.40
Rot. Bonds4

About [2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]-(2,5-dihydropyrrol-1-yl)methanone

[2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]-(2,5-dihydropyrrol-1-yl)methanone (PubChem CID 3813109) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is [2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]-(2,5-dihydropyrrol-1-yl)methanone.

Molecular Properties

Compound Name[2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]-(2,5-dihydropyrrol-1-yl)methanone
PubChem CID3813109
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name[2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]-(2,5-dihydropyrrol-1-yl)methanone
SMILESNC(Cc1ccccc1)c1nc(C(=O)N2CC=CC2)cs1
InChIInChI=1S/C16H17N3OS/c17-13(10-12-6-2-1-3-7-12)15-18-14(11-21-15)16(20)19-8-4-5-9-19/h1-7,11,13H,8-10,17H2
InChIKeyGQNGOOHOORLVJA-UHFFFAOYSA-N
XLogP2.40
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-(1-aminopropyl)-1,3-thiazol-4-yl]-(2,5-dihydropyrrol-1-yl)methanone
CID 3834282
[2-[(1S)-1-amino-2-phenylethyl]-1,3-thiazol-4-yl]-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone;dihydrochloride
CID 154919203
[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-(1,4-diazepan-1-yl)methanone
CID 3857878
N-(3-amino-3-oxopropyl)-2-(1-amino-2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 3826839
2-(1-amino-2-phenylethyl)-N-(3-ethylphenyl)-1,3-thiazole-4-carboxamide
CID 3801274
N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(1-amino-2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 3352343
2-(1-amino-2-phenylethyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-1,3-thiazole-4-carboxamide
CID 3831749
[2-(aminomethyl)-1,3-thiazol-4-yl]-(3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114409151
[(2R)-2-benzylmorpholin-4-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
CID 42392462
(4R)-9-[2-[(1S)-1-amino-2-phenylethyl]-1,3-thiazole-4-carbonyl]-7-benzyl-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione
CID 171699573
methyl 2-[[2-[2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]acetyl]amino]propanoate
CID 110450425
[(3R)-3-aminopyrrolidin-1-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone
CID 119410019

Frequently Asked Questions

What is the IUPAC name of [2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]-(2,5-dihydropyrrol-1-yl)methanone?
The IUPAC name of [2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]-(2,5-dihydropyrrol-1-yl)methanone (CID 3813109) is [2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]-(2,5-dihydropyrrol-1-yl)methanone.
What is the SMILES notation for [2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]-(2,5-dihydropyrrol-1-yl)methanone?
The canonical SMILES for [2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]-(2,5-dihydropyrrol-1-yl)methanone is NC(Cc1ccccc1)c1nc(C(=O)N2CC=CC2)cs1.
What is the InChIKey of [2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]-(2,5-dihydropyrrol-1-yl)methanone?
The InChIKey is GQNGOOHOORLVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c17-13(10-12-6-2-1-3-7-12)15-18-14(11-21-15)16(20)19-8-4-5-9-19/h1-7,11,13H,8-10,17H2.
What are the key properties of [2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]-(2,5-dihydropyrrol-1-yl)methanone?
[2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]-(2,5-dihydropyrrol-1-yl)methanone has a molecular weight of 299.40 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]-(2,5-dihydropyrrol-1-yl)methanone is sourced from PubChem (CID 3813109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).