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'}

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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).