1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N,N,4-trimethylpyrrolidin-3-amine

C15H26ClN3S — CID 81475586

IUPAC1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N,N,4-trimethylpyrrolidin-3-amine
SMILESCC1CN(CCCCc2nc(CCl)cs2)CC1N(C)C
InChIInChI=1S/C15H26ClN3S/c1-12-9-19(10-14(12)18(2)3)7-5-4-6-15-17-13(8-16)11-20-15/h11-12,14H,4-10H2,1-3H3
InChIKeyJNKGMROIZTWEPD-UHFFFAOYSA-N
MW315.91 g/mol
LogP3.09
Rot. Bonds7

About 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N,N,4-trimethylpyrrolidin-3-amine

1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N,N,4-trimethylpyrrolidin-3-amine (PubChem CID 81475586) has the molecular formula C15H26ClN3S and a molecular weight of 315.91 g/mol. Its IUPAC name is 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N,N,4-trimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N,N,4-trimethylpyrrolidin-3-amine
PubChem CID81475586
Molecular FormulaC15H26ClN3S
Molecular Weight315.91 g/mol
Exact Mass315.15
IUPAC Name1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N,N,4-trimethylpyrrolidin-3-amine
SMILESCC1CN(CCCCc2nc(CCl)cs2)CC1N(C)C
InChIInChI=1S/C15H26ClN3S/c1-12-9-19(10-14(12)18(2)3)7-5-4-6-15-17-13(8-16)11-20-15/h11-12,14H,4-10H2,1-3H3
InChIKeyJNKGMROIZTWEPD-UHFFFAOYSA-N
XLogP3.09
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.91
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2S,6R)-4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-2,6-dimethylmorpholine
CID 104959751
2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propyl]-4-(chloromethyl)-1,3-thiazole
CID 113336000
4-(chloromethyl)-2-[4-(2,3-dimethylpiperidin-1-yl)butyl]-1,3-thiazole
CID 55040233
2-[3-(azocan-1-yl)propyl]-4-(chloromethyl)-1,3-thiazole
CID 43320490
4-(chloromethyl)-2-[4-(2-methylpyrrolidin-1-yl)butyl]-1,3-thiazole
CID 54966700
4-(chloromethyl)-2-[3-(4-propylpiperazin-1-yl)propyl]-1,3-thiazole
CID 43320470
4-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]thiomorpholine
CID 43138391
4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-7,7-dimethyl-1,4-thiazepane
CID 107457594
2-[4-(4-butan-2-ylpiperazin-1-yl)butyl]-4-(chloromethyl)-1,3-thiazole
CID 62774435
4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperazine-2,6-dione
CID 66073494
N-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N,2-dimethyloxolan-3-amine
CID 82748423
4-(chloromethyl)-2-[3-(2,3-dimethylpiperidin-1-yl)propyl]-1,3-thiazole
CID 62123594

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N,N,4-trimethylpyrrolidin-3-amine?
The IUPAC name of 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N,N,4-trimethylpyrrolidin-3-amine (CID 81475586) is 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N,N,4-trimethylpyrrolidin-3-amine.
What is the SMILES notation for 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N,N,4-trimethylpyrrolidin-3-amine?
The canonical SMILES for 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N,N,4-trimethylpyrrolidin-3-amine is CC1CN(CCCCc2nc(CCl)cs2)CC1N(C)C.
What is the InChIKey of 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N,N,4-trimethylpyrrolidin-3-amine?
The InChIKey is JNKGMROIZTWEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26ClN3S/c1-12-9-19(10-14(12)18(2)3)7-5-4-6-15-17-13(8-16)11-20-15/h11-12,14H,4-10H2,1-3H3.
What are the key properties of 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N,N,4-trimethylpyrrolidin-3-amine?
1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N,N,4-trimethylpyrrolidin-3-amine has a molecular weight of 315.91 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N,N,4-trimethylpyrrolidin-3-amine is sourced from PubChem (CID 81475586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).