5-[[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine

C14H15Cl2N3OS — CID 120904524

IUPAC5-[[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine
SMILESNc1ncc(CN2CCC(Oc3ccc(Cl)c(Cl)c3)C2)s1
InChIInChI=1S/C14H15Cl2N3OS/c15-12-2-1-9(5-13(12)16)20-10-3-4-19(7-10)8-11-6-18-14(17)21-11/h1-2,5-6,10H,3-4,7-8H2,(H2,17,18)
InChIKeyFIWCSRCXZCGNJQ-UHFFFAOYSA-N
MW344.27 g/mol
LogP3.69
Rot. Bonds4

About 5-[[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine

5-[[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine (PubChem CID 120904524) has the molecular formula C14H15Cl2N3OS and a molecular weight of 344.27 g/mol. Its IUPAC name is 5-[[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine
PubChem CID120904524
Molecular FormulaC14H15Cl2N3OS
Molecular Weight344.27 g/mol
Exact Mass343.03
IUPAC Name5-[[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine
SMILESNc1ncc(CN2CCC(Oc3ccc(Cl)c(Cl)c3)C2)s1
InChIInChI=1S/C14H15Cl2N3OS/c15-12-2-1-9(5-13(12)16)20-10-3-4-19(7-10)8-11-6-18-14(17)21-11/h1-2,5-6,10H,3-4,7-8H2,(H2,17,18)
InChIKeyFIWCSRCXZCGNJQ-UHFFFAOYSA-N
XLogP3.69
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine?
The IUPAC name of 5-[[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine (CID 120904524) is 5-[[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-[[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine is Nc1ncc(CN2CCC(Oc3ccc(Cl)c(Cl)c3)C2)s1.
What is the InChIKey of 5-[[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine?
The InChIKey is FIWCSRCXZCGNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N3OS/c15-12-2-1-9(5-13(12)16)20-10-3-4-19(7-10)8-11-6-18-14(17)21-11/h1-2,5-6,10H,3-4,7-8H2,(H2,17,18).
What are the key properties of 5-[[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine?
5-[[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine has a molecular weight of 344.27 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 120904524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).