2-(2-methylphenyl)-5-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole;dihydrochloride

C19H28Cl2N4S — CID 154901253

IUPAC2-(2-methylphenyl)-5-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole;dihydrochloride
SMILESCc1ccccc1-c1ncc(CN2CCN(C3CCNC3)CC2)s1.Cl.Cl
InChIInChI=1S/C19H26N4S.2ClH/c1-15-4-2-3-5-18(15)19-21-13-17(24-19)14-22-8-10-23(11-9-22)16-6-7-20-12-16;;/h2-5,13,16,20H,6-12,14H2,1H3;2*1H
InChIKeyRGWRUVXJRIMXTR-UHFFFAOYSA-N
MW415.43 g/mol
LogP3.44
Rot. Bonds4

About 2-(2-methylphenyl)-5-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole;dihydrochloride

2-(2-methylphenyl)-5-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole;dihydrochloride (PubChem CID 154901253) has the molecular formula C19H28Cl2N4S and a molecular weight of 415.43 g/mol. Its IUPAC name is 2-(2-methylphenyl)-5-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole;dihydrochloride.

Molecular Properties

Compound Name2-(2-methylphenyl)-5-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole;dihydrochloride
PubChem CID154901253
Molecular FormulaC19H28Cl2N4S
Molecular Weight415.43 g/mol
Exact Mass414.14
IUPAC Name2-(2-methylphenyl)-5-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole;dihydrochloride
SMILESCc1ccccc1-c1ncc(CN2CCN(C3CCNC3)CC2)s1.Cl.Cl
InChIInChI=1S/C19H26N4S.2ClH/c1-15-4-2-3-5-18(15)19-21-13-17(24-19)14-22-8-10-23(11-9-22)16-6-7-20-12-16;;/h2-5,13,16,20H,6-12,14H2,1H3;2*1H
InChIKeyRGWRUVXJRIMXTR-UHFFFAOYSA-N
XLogP3.44
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-5-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole;dihydrochloride?
The IUPAC name of 2-(2-methylphenyl)-5-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole;dihydrochloride (CID 154901253) is 2-(2-methylphenyl)-5-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole;dihydrochloride.
What is the SMILES notation for 2-(2-methylphenyl)-5-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole;dihydrochloride?
The canonical SMILES for 2-(2-methylphenyl)-5-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole;dihydrochloride is Cc1ccccc1-c1ncc(CN2CCN(C3CCNC3)CC2)s1.Cl.Cl.
What is the InChIKey of 2-(2-methylphenyl)-5-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole;dihydrochloride?
The InChIKey is RGWRUVXJRIMXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4S.2ClH/c1-15-4-2-3-5-18(15)19-21-13-17(24-19)14-22-8-10-23(11-9-22)16-6-7-20-12-16;;/h2-5,13,16,20H,6-12,14H2,1H3;2*1H.
What are the key properties of 2-(2-methylphenyl)-5-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole;dihydrochloride?
2-(2-methylphenyl)-5-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole;dihydrochloride has a molecular weight of 415.43 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-5-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole;dihydrochloride is sourced from PubChem (CID 154901253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).