1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol

C13H22ClN3OS — CID 66055051

IUPAC1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCN(C)CC1CC(O)CN1CCc1nc(CCl)cs1
InChIInChI=1S/C13H22ClN3OS/c1-16(2)7-11-5-12(18)8-17(11)4-3-13-15-10(6-14)9-19-13/h9,11-12,18H,3-8H2,1-2H3
InChIKeyVQRBVXKGJANPHF-UHFFFAOYSA-N
MW303.86 g/mol
LogP1.42
Rot. Bonds6

About 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol

1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol (PubChem CID 66055051) has the molecular formula C13H22ClN3OS and a molecular weight of 303.86 g/mol. Its IUPAC name is 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
PubChem CID66055051
Molecular FormulaC13H22ClN3OS
Molecular Weight303.86 g/mol
Exact Mass303.12
IUPAC Name1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCN(C)CC1CC(O)CN1CCc1nc(CCl)cs1
InChIInChI=1S/C13H22ClN3OS/c1-16(2)7-11-5-12(18)8-17(11)4-3-13-15-10(6-14)9-19-13/h9,11-12,18H,3-8H2,1-2H3
InChIKeyVQRBVXKGJANPHF-UHFFFAOYSA-N
XLogP1.42
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.86
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The IUPAC name of 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol (CID 66055051) is 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol is CN(C)CC1CC(O)CN1CCc1nc(CCl)cs1.
What is the InChIKey of 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The InChIKey is VQRBVXKGJANPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3OS/c1-16(2)7-11-5-12(18)8-17(11)4-3-13-15-10(6-14)9-19-13/h9,11-12,18H,3-8H2,1-2H3.
What are the key properties of 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol has a molecular weight of 303.86 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 66055051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).