4-(chloromethyl)-2-[4-(2-methylpyrrolidin-1-yl)butyl]-1,3-thiazole

C13H21ClN2S — CID 54966700

IUPAC4-(chloromethyl)-2-[4-(2-methylpyrrolidin-1-yl)butyl]-1,3-thiazole
SMILESCC1CCCN1CCCCc1nc(CCl)cs1
InChIInChI=1S/C13H21ClN2S/c1-11-5-4-8-16(11)7-3-2-6-13-15-12(9-14)10-17-13/h10-11H,2-9H2,1H3
InChIKeyBLPJEENZXOJNME-UHFFFAOYSA-N
MW272.84 g/mol
LogP3.69
Rot. Bonds6

About 4-(chloromethyl)-2-[4-(2-methylpyrrolidin-1-yl)butyl]-1,3-thiazole

4-(chloromethyl)-2-[4-(2-methylpyrrolidin-1-yl)butyl]-1,3-thiazole (PubChem CID 54966700) has the molecular formula C13H21ClN2S and a molecular weight of 272.84 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[4-(2-methylpyrrolidin-1-yl)butyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-[4-(2-methylpyrrolidin-1-yl)butyl]-1,3-thiazole
PubChem CID54966700
Molecular FormulaC13H21ClN2S
Molecular Weight272.84 g/mol
Exact Mass272.11
IUPAC Name4-(chloromethyl)-2-[4-(2-methylpyrrolidin-1-yl)butyl]-1,3-thiazole
SMILESCC1CCCN1CCCCc1nc(CCl)cs1
InChIInChI=1S/C13H21ClN2S/c1-11-5-4-8-16(11)7-3-2-6-13-15-12(9-14)10-17-13/h10-11H,2-9H2,1H3
InChIKeyBLPJEENZXOJNME-UHFFFAOYSA-N
XLogP3.69
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.84
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-2-[4-(2,3-dimethylpiperidin-1-yl)butyl]-1,3-thiazole
CID 55040233
4-(chloromethyl)-2-[3-(2,3-dimethylpiperidin-1-yl)propyl]-1,3-thiazole
CID 62123594
1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperidin-2-one
CID 104680243
4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperazin-2-one
CID 63606669
4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperazine-2,6-dione
CID 66073494
(2S,6R)-4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-2,6-dimethylmorpholine
CID 104959751
2-[3-(azocan-1-yl)propyl]-4-(chloromethyl)-1,3-thiazole
CID 43320490
4-(chloromethyl)-2-[2-(2-ethylpiperidin-1-yl)ethyl]-1,3-thiazole
CID 43266689
4-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]thiomorpholine
CID 43138391
2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propyl]-4-(chloromethyl)-1,3-thiazole
CID 113336000
1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-4-methylpiperazine-2,3-dione
CID 62928945
1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81475586

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-[4-(2-methylpyrrolidin-1-yl)butyl]-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-[4-(2-methylpyrrolidin-1-yl)butyl]-1,3-thiazole (CID 54966700) is 4-(chloromethyl)-2-[4-(2-methylpyrrolidin-1-yl)butyl]-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-[4-(2-methylpyrrolidin-1-yl)butyl]-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-[4-(2-methylpyrrolidin-1-yl)butyl]-1,3-thiazole is CC1CCCN1CCCCc1nc(CCl)cs1.
What is the InChIKey of 4-(chloromethyl)-2-[4-(2-methylpyrrolidin-1-yl)butyl]-1,3-thiazole?
The InChIKey is BLPJEENZXOJNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2S/c1-11-5-4-8-16(11)7-3-2-6-13-15-12(9-14)10-17-13/h10-11H,2-9H2,1H3.
What are the key properties of 4-(chloromethyl)-2-[4-(2-methylpyrrolidin-1-yl)butyl]-1,3-thiazole?
4-(chloromethyl)-2-[4-(2-methylpyrrolidin-1-yl)butyl]-1,3-thiazole has a molecular weight of 272.84 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[4-(2-methylpyrrolidin-1-yl)butyl]-1,3-thiazole is sourced from PubChem (CID 54966700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).