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

C14H24ClN3OS — CID 66054265

IUPAC1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCN(C)CC1CC(O)CN1CCCc1nc(CCl)cs1
InChIInChI=1S/C14H24ClN3OS/c1-17(2)8-12-6-13(19)9-18(12)5-3-4-14-16-11(7-15)10-20-14/h10,12-13,19H,3-9H2,1-2H3
InChIKeyNPWKHTRYXRTXGP-UHFFFAOYSA-N
MW317.89 g/mol
LogP1.81
Rot. Bonds7

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

1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol (PubChem CID 66054265) has the molecular formula C14H24ClN3OS and a molecular weight of 317.89 g/mol. Its IUPAC name is 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
PubChem CID66054265
Molecular FormulaC14H24ClN3OS
Molecular Weight317.89 g/mol
Exact Mass317.13
IUPAC Name1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCN(C)CC1CC(O)CN1CCCc1nc(CCl)cs1
InChIInChI=1S/C14H24ClN3OS/c1-17(2)8-12-6-13(19)9-18(12)5-3-4-14-16-11(7-15)10-20-14/h10,12-13,19H,3-9H2,1-2H3
InChIKeyNPWKHTRYXRTXGP-UHFFFAOYSA-N
XLogP1.81
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.89
LogP ≤ 51.81
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-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The IUPAC name of 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol (CID 66054265) is 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol is CN(C)CC1CC(O)CN1CCCc1nc(CCl)cs1.
What is the InChIKey of 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The InChIKey is NPWKHTRYXRTXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClN3OS/c1-17(2)8-12-6-13(19)9-18(12)5-3-4-14-16-11(7-15)10-20-14/h10,12-13,19H,3-9H2,1-2H3.
What are the key properties of 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol has a molecular weight of 317.89 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 66054265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).