[3-(diethylamino)pyrrolidin-1-yl]-[2-(4-methanimidoyl-3-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone

C21H28N4OS — CID 89365797

IUPAC[3-(diethylamino)pyrrolidin-1-yl]-[2-(4-methanimidoyl-3-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
SMILES[H]/N=C/c1ccc(-c2nc(C)c(C(=O)N3CCC(N(CC)CC)C3)s2)cc1C
InChIInChI=1S/C21H28N4OS/c1-5-24(6-2)18-9-10-25(13-18)21(26)19-15(4)23-20(27-19)16-7-8-17(12-22)14(3)11-16/h7-8,11-12,18,22H,5-6,9-10,13H2,1-4H3/b22-12+
InChIKeyFPEFEIWNEGRROR-WSDLNYQXSA-N
MW384.55 g/mol
LogP3.98
Rot. Bonds6

About [3-(diethylamino)pyrrolidin-1-yl]-[2-(4-methanimidoyl-3-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone

[3-(diethylamino)pyrrolidin-1-yl]-[2-(4-methanimidoyl-3-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone (PubChem CID 89365797) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is [3-(diethylamino)pyrrolidin-1-yl]-[2-(4-methanimidoyl-3-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name[3-(diethylamino)pyrrolidin-1-yl]-[2-(4-methanimidoyl-3-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
PubChem CID89365797
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name[3-(diethylamino)pyrrolidin-1-yl]-[2-(4-methanimidoyl-3-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
SMILES[H]/N=C/c1ccc(-c2nc(C)c(C(=O)N3CCC(N(CC)CC)C3)s2)cc1C
InChIInChI=1S/C21H28N4OS/c1-5-24(6-2)18-9-10-25(13-18)21(26)19-15(4)23-20(27-19)16-7-8-17(12-22)14(3)11-16/h7-8,11-12,18,22H,5-6,9-10,13H2,1-4H3/b22-12+
InChIKeyFPEFEIWNEGRROR-WSDLNYQXSA-N
XLogP3.98
TPSA60.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[4-(diethylamino)piperidin-1-yl]-[2-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 59337801
[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 154737683
5-[3-(diethylamino)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
CID 63175273
1-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxylic acid
CID 45341282
[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119541192
2-[4-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-N,N-diethylacetamide
CID 30688944
[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 110888004
[3-(aminomethyl)pyrrolidin-1-yl]-(4-methyl-2-pyridin-4-yl-1,3-thiazol-5-yl)methanone
CID 69132107
[3-(diethylamino)pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 110441497
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 119539054
[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 59338445
N-[2-(dimethylamino)ethyl]-2-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl]propanamide
CID 53103611

Frequently Asked Questions

What is the IUPAC name of [3-(diethylamino)pyrrolidin-1-yl]-[2-(4-methanimidoyl-3-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone?
The IUPAC name of [3-(diethylamino)pyrrolidin-1-yl]-[2-(4-methanimidoyl-3-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone (CID 89365797) is [3-(diethylamino)pyrrolidin-1-yl]-[2-(4-methanimidoyl-3-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for [3-(diethylamino)pyrrolidin-1-yl]-[2-(4-methanimidoyl-3-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone?
The canonical SMILES for [3-(diethylamino)pyrrolidin-1-yl]-[2-(4-methanimidoyl-3-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone is [H]/N=C/c1ccc(-c2nc(C)c(C(=O)N3CCC(N(CC)CC)C3)s2)cc1C.
What is the InChIKey of [3-(diethylamino)pyrrolidin-1-yl]-[2-(4-methanimidoyl-3-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone?
The InChIKey is FPEFEIWNEGRROR-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-5-24(6-2)18-9-10-25(13-18)21(26)19-15(4)23-20(27-19)16-7-8-17(12-22)14(3)11-16/h7-8,11-12,18,22H,5-6,9-10,13H2,1-4H3/b22-12+.
What are the key properties of [3-(diethylamino)pyrrolidin-1-yl]-[2-(4-methanimidoyl-3-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone?
[3-(diethylamino)pyrrolidin-1-yl]-[2-(4-methanimidoyl-3-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone has a molecular weight of 384.55 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(diethylamino)pyrrolidin-1-yl]-[2-(4-methanimidoyl-3-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 89365797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).