2-[3-(4-iodophenyl)propyl]-4-methyl-5-pyrrolidin-1-yl-1,3-thiazole

C17H21IN2S — CID 169260007

IUPAC2-[3-(4-iodophenyl)propyl]-4-methyl-5-pyrrolidin-1-yl-1,3-thiazole
SMILESCc1nc(CCCc2ccc(I)cc2)sc1N1CCCC1
InChIInChI=1S/C17H21IN2S/c1-13-17(20-11-2-3-12-20)21-16(19-13)6-4-5-14-7-9-15(18)10-8-14/h7-10H,2-6,11-12H2,1H3
InChIKeyGBQBWYJJPXZHHG-UHFFFAOYSA-N
MW412.34 g/mol
LogP4.83
Rot. Bonds5

About 2-[3-(4-iodophenyl)propyl]-4-methyl-5-pyrrolidin-1-yl-1,3-thiazole

2-[3-(4-iodophenyl)propyl]-4-methyl-5-pyrrolidin-1-yl-1,3-thiazole (PubChem CID 169260007) has the molecular formula C17H21IN2S and a molecular weight of 412.34 g/mol. Its IUPAC name is 2-[3-(4-iodophenyl)propyl]-4-methyl-5-pyrrolidin-1-yl-1,3-thiazole.

Molecular Properties

Compound Name2-[3-(4-iodophenyl)propyl]-4-methyl-5-pyrrolidin-1-yl-1,3-thiazole
PubChem CID169260007
Molecular FormulaC17H21IN2S
Molecular Weight412.34 g/mol
Exact Mass412.05
IUPAC Name2-[3-(4-iodophenyl)propyl]-4-methyl-5-pyrrolidin-1-yl-1,3-thiazole
SMILESCc1nc(CCCc2ccc(I)cc2)sc1N1CCCC1
InChIInChI=1S/C17H21IN2S/c1-13-17(20-11-2-3-12-20)21-16(19-13)6-4-5-14-7-9-15(18)10-8-14/h7-10H,2-6,11-12H2,1H3
InChIKeyGBQBWYJJPXZHHG-UHFFFAOYSA-N
XLogP4.83
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.34
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-2-propyl-1,3-thiazole
CID 95338888
4-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-2-propan-2-yl-1,3-thiazole
CID 95339542
2-(3-Phenylpropyl)-4-propan-2-yl-5-pyrrolidin-1-yl-1,3-thiazole
CID 169259953
(2S)-1-[4-methyl-2-(3-phenylpropyl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
CID 169259958
4-Methyl-2-(3-phenylpropyl)-5-pyrrolidin-1-yl-1,3-thiazole
CID 169259988
(2S)-1-[4-methyl-2-(3-phenylpropyl)-1,3-thiazol-5-yl]pyrrolidine-2-carbonitrile
CID 169260039
4-Methyl-2-(3-phenylpropyl)-5-piperidin-1-yl-1,3-thiazole
CID 169260080
[(2S)-1-[4-methyl-2-(3-phenylpropyl)-1,3-thiazol-5-yl]pyrrolidin-2-yl]methanol
CID 169260106
4-Methyl-2-(2-phenylethyl)-5-pyrrolidin-1-yl-1,3-thiazole
CID 169260108
4-[3-(4-Methyl-5-pyrrolidin-1-yl-1,3-thiazol-2-yl)propyl]benzonitrile
CID 169260153
5-[(3R)-3-fluoropyrrolidin-1-yl]-4-methyl-2-(3-phenylpropyl)-1,3-thiazole
CID 169260178
1-benzyl-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]pyrrolidin-3-amine
CID 56707683

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-iodophenyl)propyl]-4-methyl-5-pyrrolidin-1-yl-1,3-thiazole?
The IUPAC name of 2-[3-(4-iodophenyl)propyl]-4-methyl-5-pyrrolidin-1-yl-1,3-thiazole (CID 169260007) is 2-[3-(4-iodophenyl)propyl]-4-methyl-5-pyrrolidin-1-yl-1,3-thiazole.
What is the SMILES notation for 2-[3-(4-iodophenyl)propyl]-4-methyl-5-pyrrolidin-1-yl-1,3-thiazole?
The canonical SMILES for 2-[3-(4-iodophenyl)propyl]-4-methyl-5-pyrrolidin-1-yl-1,3-thiazole is Cc1nc(CCCc2ccc(I)cc2)sc1N1CCCC1.
What is the InChIKey of 2-[3-(4-iodophenyl)propyl]-4-methyl-5-pyrrolidin-1-yl-1,3-thiazole?
The InChIKey is GBQBWYJJPXZHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21IN2S/c1-13-17(20-11-2-3-12-20)21-16(19-13)6-4-5-14-7-9-15(18)10-8-14/h7-10H,2-6,11-12H2,1H3.
What are the key properties of 2-[3-(4-iodophenyl)propyl]-4-methyl-5-pyrrolidin-1-yl-1,3-thiazole?
2-[3-(4-iodophenyl)propyl]-4-methyl-5-pyrrolidin-1-yl-1,3-thiazole has a molecular weight of 412.34 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-iodophenyl)propyl]-4-methyl-5-pyrrolidin-1-yl-1,3-thiazole is sourced from PubChem (CID 169260007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).