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

C17H21ClN2S — CID 43138294

IUPAC4-(chloromethyl)-2-[2-[(2-methylpiperidin-1-yl)methyl]phenyl]-1,3-thiazole
SMILESCC1CCCCN1Cc1ccccc1-c1nc(CCl)cs1
InChIInChI=1S/C17H21ClN2S/c1-13-6-4-5-9-20(13)11-14-7-2-3-8-16(14)17-19-15(10-18)12-21-17/h2-3,7-8,12-13H,4-6,9-11H2,1H3
InChIKeyWHMNTBKDVYSJDG-UHFFFAOYSA-N
MW320.89 g/mol
LogP4.92
Rot. Bonds4

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

4-(chloromethyl)-2-[2-[(2-methylpiperidin-1-yl)methyl]phenyl]-1,3-thiazole (PubChem CID 43138294) has the molecular formula C17H21ClN2S and a molecular weight of 320.89 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[2-[(2-methylpiperidin-1-yl)methyl]phenyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-[2-[(2-methylpiperidin-1-yl)methyl]phenyl]-1,3-thiazole
PubChem CID43138294
Molecular FormulaC17H21ClN2S
Molecular Weight320.89 g/mol
Exact Mass320.11
IUPAC Name4-(chloromethyl)-2-[2-[(2-methylpiperidin-1-yl)methyl]phenyl]-1,3-thiazole
SMILESCC1CCCCN1Cc1ccccc1-c1nc(CCl)cs1
InChIInChI=1S/C17H21ClN2S/c1-13-6-4-5-9-20(13)11-14-7-2-3-8-16(14)17-19-15(10-18)12-21-17/h2-3,7-8,12-13H,4-6,9-11H2,1H3
InChIKeyWHMNTBKDVYSJDG-UHFFFAOYSA-N
XLogP4.92
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.89
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[(2-methylazepan-1-yl)methyl]-1,3-thiazole
CID 130552539
2-[[2-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-1,2-thiazolidine 1,1-dioxide
CID 43620082
4-(chloromethyl)-2-[2-(pyrazol-1-ylmethyl)phenyl]-1,3-thiazole
CID 43138436
4-(chloromethyl)-2-[4-(2-methylpyrrolidin-1-yl)butyl]-1,3-thiazole
CID 54966700
2-[2-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-(chloromethyl)-1,3-thiazole
CID 61034902
1-[(2,3-dichlorophenyl)methyl]-2-methylpyrrolidine
CID 141023901
N-[[2-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-methylethanamine
CID 43263635
2-(2-chlorophenyl)-4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazole
CID 22197700
6-chloro-N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrazin-2-amine
CID 60567887
N-[[2-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-methyl-1-(2-methylcyclopropyl)methanamine
CID 63865722
2-[4-(benzimidazol-1-ylmethyl)phenyl]-4-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazole
CID 25204437
3-(2-chloro-3-pyridinyl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 51593014

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-[2-[(2-methylpiperidin-1-yl)methyl]phenyl]-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-[2-[(2-methylpiperidin-1-yl)methyl]phenyl]-1,3-thiazole (CID 43138294) is 4-(chloromethyl)-2-[2-[(2-methylpiperidin-1-yl)methyl]phenyl]-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-[2-[(2-methylpiperidin-1-yl)methyl]phenyl]-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-[2-[(2-methylpiperidin-1-yl)methyl]phenyl]-1,3-thiazole is CC1CCCCN1Cc1ccccc1-c1nc(CCl)cs1.
What is the InChIKey of 4-(chloromethyl)-2-[2-[(2-methylpiperidin-1-yl)methyl]phenyl]-1,3-thiazole?
The InChIKey is WHMNTBKDVYSJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2S/c1-13-6-4-5-9-20(13)11-14-7-2-3-8-16(14)17-19-15(10-18)12-21-17/h2-3,7-8,12-13H,4-6,9-11H2,1H3.
What are the key properties of 4-(chloromethyl)-2-[2-[(2-methylpiperidin-1-yl)methyl]phenyl]-1,3-thiazole?
4-(chloromethyl)-2-[2-[(2-methylpiperidin-1-yl)methyl]phenyl]-1,3-thiazole has a molecular weight of 320.89 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[2-[(2-methylpiperidin-1-yl)methyl]phenyl]-1,3-thiazole is sourced from PubChem (CID 43138294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).