4-(chloromethyl)-2-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]-1,3-thiazole

C16H19ClN2OS — CID 103536540

IUPAC4-(chloromethyl)-2-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]-1,3-thiazole
SMILESCOC1CCN(Cc2ccc(-c3nc(CCl)cs3)cc2)C1
InChIInChI=1S/C16H19ClN2OS/c1-20-15-6-7-19(10-15)9-12-2-4-13(5-3-12)16-18-14(8-17)11-21-16/h2-5,11,15H,6-10H2,1H3
InChIKeyCWTNBOVDVRHDSE-UHFFFAOYSA-N
MW322.86 g/mol
LogP3.77
Rot. Bonds5

About 4-(chloromethyl)-2-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]-1,3-thiazole

4-(chloromethyl)-2-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]-1,3-thiazole (PubChem CID 103536540) has the molecular formula C16H19ClN2OS and a molecular weight of 322.86 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]-1,3-thiazole
PubChem CID103536540
Molecular FormulaC16H19ClN2OS
Molecular Weight322.86 g/mol
Exact Mass322.09
IUPAC Name4-(chloromethyl)-2-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]-1,3-thiazole
SMILESCOC1CCN(Cc2ccc(-c3nc(CCl)cs3)cc2)C1
InChIInChI=1S/C16H19ClN2OS/c1-20-15-6-7-19(10-15)9-12-2-4-13(5-3-12)16-18-14(8-17)11-21-16/h2-5,11,15H,6-10H2,1H3
InChIKeyCWTNBOVDVRHDSE-UHFFFAOYSA-N
XLogP3.77
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.86
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]methanamine
CID 103531169
(3R)-1-benzyl-3-methoxypyrrolidine
CID 157327886
4-[(3-methoxypyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 103535120
4-[(4-cyclohexyloxypiperidin-1-yl)methyl]-2-(4-methoxyphenyl)-1,3-thiazole
CID 86873877
[1-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]methanamine
CID 62062365
5-methoxy-1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]piperidin-3-ol
CID 155969714
1-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-methylimidazol-2-one
CID 80580310
4-[(3-methoxypiperidin-1-yl)methyl]pyridine
CID 131702809
1-[(4-iodophenyl)methyl]-3-methoxypiperidine
CID 103713929
2-(furan-2-yl)-4-[(4-methoxypiperidin-1-yl)methyl]-1,3-thiazole
CID 134033891
5-[(3-methoxypyrrolidin-1-yl)methyl]-N-methylpyridine-2-carboxamide
CID 171490318
4-(chloromethyl)-2-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1,3-thiazole
CID 43320562

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]-1,3-thiazole (CID 103536540) is 4-(chloromethyl)-2-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]-1,3-thiazole is COC1CCN(Cc2ccc(-c3nc(CCl)cs3)cc2)C1.
What is the InChIKey of 4-(chloromethyl)-2-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]-1,3-thiazole?
The InChIKey is CWTNBOVDVRHDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2OS/c1-20-15-6-7-19(10-15)9-12-2-4-13(5-3-12)16-18-14(8-17)11-21-16/h2-5,11,15H,6-10H2,1H3.
What are the key properties of 4-(chloromethyl)-2-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]-1,3-thiazole?
4-(chloromethyl)-2-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]-1,3-thiazole has a molecular weight of 322.86 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]-1,3-thiazole is sourced from PubChem (CID 103536540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).