1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N,3-dimethylpyrrolidine-3-carboxamide

C14H22ClN3OS — CID 106320949

IUPAC1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N,3-dimethylpyrrolidine-3-carboxamide
SMILESCNC(=O)C1(C)CCN(CCCc2nc(CCl)cs2)C1
InChIInChI=1S/C14H22ClN3OS/c1-14(13(19)16-2)5-7-18(10-14)6-3-4-12-17-11(8-15)9-20-12/h9H,3-8,10H2,1-2H3,(H,16,19)
InChIKeyVZDCAKLXQQOPHQ-UHFFFAOYSA-N
MW315.87 g/mol
LogP2.27
Rot. Bonds6

About 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N,3-dimethylpyrrolidine-3-carboxamide

1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N,3-dimethylpyrrolidine-3-carboxamide (PubChem CID 106320949) has the molecular formula C14H22ClN3OS and a molecular weight of 315.87 g/mol. Its IUPAC name is 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N,3-dimethylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N,3-dimethylpyrrolidine-3-carboxamide
PubChem CID106320949
Molecular FormulaC14H22ClN3OS
Molecular Weight315.87 g/mol
Exact Mass315.12
IUPAC Name1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N,3-dimethylpyrrolidine-3-carboxamide
SMILESCNC(=O)C1(C)CCN(CCCc2nc(CCl)cs2)C1
InChIInChI=1S/C14H22ClN3OS/c1-14(13(19)16-2)5-7-18(10-14)6-3-4-12-17-11(8-15)9-20-12/h9H,3-8,10H2,1-2H3,(H,16,19)
InChIKeyVZDCAKLXQQOPHQ-UHFFFAOYSA-N
XLogP2.27
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.87
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N,3-dimethylpyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(chloromethyl)-2-[3-(4,4-diethylpiperidin-1-yl)propyl]-1,3-thiazole
CID 63159007
4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-7,7-dimethyl-1,4-thiazepane
CID 107457594
2-[3-(azocan-1-yl)propyl]-4-(chloromethyl)-1,3-thiazole
CID 43320490
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-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-2,2-dimethylmorpholine
CID 43593130
N,3-dimethyl-1-[2-(methylamino)ethyl]pyrrolidine-3-carboxamide
CID 106318104
1-(4-hydrazinyl-4-oxobutyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 114173352
(2S,6R)-4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-2,6-dimethylmorpholine
CID 104959751
4-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-ethylmorpholine-3-carboxamide
CID 83104699
2-[4-(4-butan-2-ylpiperazin-1-yl)butyl]-4-(chloromethyl)-1,3-thiazole
CID 62774435
2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propyl]-4-(chloromethyl)-1,3-thiazole
CID 113336000

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N,3-dimethylpyrrolidine-3-carboxamide?
The IUPAC name of 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N,3-dimethylpyrrolidine-3-carboxamide (CID 106320949) is 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N,3-dimethylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N,3-dimethylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N,3-dimethylpyrrolidine-3-carboxamide is CNC(=O)C1(C)CCN(CCCc2nc(CCl)cs2)C1.
What is the InChIKey of 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N,3-dimethylpyrrolidine-3-carboxamide?
The InChIKey is VZDCAKLXQQOPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3OS/c1-14(13(19)16-2)5-7-18(10-14)6-3-4-12-17-11(8-15)9-20-12/h9H,3-8,10H2,1-2H3,(H,16,19).
What are the key properties of 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N,3-dimethylpyrrolidine-3-carboxamide?
1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N,3-dimethylpyrrolidine-3-carboxamide has a molecular weight of 315.87 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N,3-dimethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 106320949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).