3-[[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrrolidin-3-ol

C11H18ClN3OS — CID 70786098

IUPAC3-[[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrrolidin-3-ol
SMILESCc1nc(CCNCC2(O)CCNC2)sc1Cl
InChIInChI=1S/C11H18ClN3OS/c1-8-10(12)17-9(15-8)2-4-13-6-11(16)3-5-14-7-11/h13-14,16H,2-7H2,1H3
InChIKeyUAGYUKBIWZKHKZ-UHFFFAOYSA-N
MW275.80 g/mol
LogP0.96
Rot. Bonds5

About 3-[[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrrolidin-3-ol

3-[[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrrolidin-3-ol (PubChem CID 70786098) has the molecular formula C11H18ClN3OS and a molecular weight of 275.80 g/mol. Its IUPAC name is 3-[[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name3-[[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrrolidin-3-ol
PubChem CID70786098
Molecular FormulaC11H18ClN3OS
Molecular Weight275.80 g/mol
Exact Mass275.09
IUPAC Name3-[[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrrolidin-3-ol
SMILESCc1nc(CCNCC2(O)CCNC2)sc1Cl
InChIInChI=1S/C11H18ClN3OS/c1-8-10(12)17-9(15-8)2-4-13-6-11(16)3-5-14-7-11/h13-14,16H,2-7H2,1H3
InChIKeyUAGYUKBIWZKHKZ-UHFFFAOYSA-N
XLogP0.96
TPSA57.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrrolidin-3-ol?
The IUPAC name of 3-[[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrrolidin-3-ol (CID 70786098) is 3-[[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 3-[[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrrolidin-3-ol?
The canonical SMILES for 3-[[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrrolidin-3-ol is Cc1nc(CCNCC2(O)CCNC2)sc1Cl.
What is the InChIKey of 3-[[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrrolidin-3-ol?
The InChIKey is UAGYUKBIWZKHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3OS/c1-8-10(12)17-9(15-8)2-4-13-6-11(16)3-5-14-7-11/h13-14,16H,2-7H2,1H3.
What are the key properties of 3-[[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrrolidin-3-ol?
3-[[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrrolidin-3-ol has a molecular weight of 275.80 g/mol, XLogP of 0.96, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 70786098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).