4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-amine;hydrochloride

C17H20ClN3S — CID 6602929

IUPAC4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-amine;hydrochloride
SMILESCc1cc(-c2csc(N)n2)c(C)n1CCc1ccccc1.Cl
InChIInChI=1S/C17H19N3S.ClH/c1-12-10-15(16-11-21-17(18)19-16)13(2)20(12)9-8-14-6-4-3-5-7-14;/h3-7,10-11H,8-9H2,1-2H3,(H2,18,19);1H
InChIKeyRVAKDOUDSQFJND-UHFFFAOYSA-N
MW333.89 g/mol
LogP4.48
Rot. Bonds4

About 4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-amine;hydrochloride

4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-amine;hydrochloride (PubChem CID 6602929) has the molecular formula C17H20ClN3S and a molecular weight of 333.89 g/mol. Its IUPAC name is 4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-amine;hydrochloride.

Molecular Properties

Compound Name4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-amine;hydrochloride
PubChem CID6602929
Molecular FormulaC17H20ClN3S
Molecular Weight333.89 g/mol
Exact Mass333.11
IUPAC Name4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-amine;hydrochloride
SMILESCc1cc(-c2csc(N)n2)c(C)n1CCc1ccccc1.Cl
InChIInChI=1S/C17H19N3S.ClH/c1-12-10-15(16-11-21-17(18)19-16)13(2)20(12)9-8-14-6-4-3-5-7-14;/h3-7,10-11H,8-9H2,1-2H3,(H2,18,19);1H
InChIKeyRVAKDOUDSQFJND-UHFFFAOYSA-N
XLogP4.48
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.89
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-amine;hydrochloride?
The IUPAC name of 4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-amine;hydrochloride (CID 6602929) is 4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-amine;hydrochloride.
What is the SMILES notation for 4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-amine;hydrochloride?
The canonical SMILES for 4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-amine;hydrochloride is Cc1cc(-c2csc(N)n2)c(C)n1CCc1ccccc1.Cl.
What is the InChIKey of 4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-amine;hydrochloride?
The InChIKey is RVAKDOUDSQFJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3S.ClH/c1-12-10-15(16-11-21-17(18)19-16)13(2)20(12)9-8-14-6-4-3-5-7-14;/h3-7,10-11H,8-9H2,1-2H3,(H2,18,19);1H.
What are the key properties of 4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-amine;hydrochloride?
4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-amine;hydrochloride has a molecular weight of 333.89 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-amine;hydrochloride is sourced from PubChem (CID 6602929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).