2-[(5-phenyl-1,3-thiazol-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride

C17H22ClN3S — CID 119034119

IUPAC2-[(5-phenyl-1,3-thiazol-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride
SMILESCl.NC1CCC2CN(Cc3ncc(-c4ccccc4)s3)CC12
InChIInChI=1S/C17H21N3S.ClH/c18-15-7-6-13-9-20(10-14(13)15)11-17-19-8-16(21-17)12-4-2-1-3-5-12;/h1-5,8,13-15H,6-7,9-11,18H2;1H
InChIKeyQFLQFBOEKXVRFA-UHFFFAOYSA-N
MW335.90 g/mol
LogP3.40
Rot. Bonds3

About 2-[(5-phenyl-1,3-thiazol-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride

2-[(5-phenyl-1,3-thiazol-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride (PubChem CID 119034119) has the molecular formula C17H22ClN3S and a molecular weight of 335.90 g/mol. Its IUPAC name is 2-[(5-phenyl-1,3-thiazol-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride.

Molecular Properties

Compound Name2-[(5-phenyl-1,3-thiazol-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride
PubChem CID119034119
Molecular FormulaC17H22ClN3S
Molecular Weight335.90 g/mol
Exact Mass335.12
IUPAC Name2-[(5-phenyl-1,3-thiazol-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride
SMILESCl.NC1CCC2CN(Cc3ncc(-c4ccccc4)s3)CC12
InChIInChI=1S/C17H21N3S.ClH/c18-15-7-6-13-9-20(10-14(13)15)11-17-19-8-16(21-17)12-4-2-1-3-5-12;/h1-5,8,13-15H,6-7,9-11,18H2;1H
InChIKeyQFLQFBOEKXVRFA-UHFFFAOYSA-N
XLogP3.40
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.90
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-phenyl-1,3-thiazol-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride?
The IUPAC name of 2-[(5-phenyl-1,3-thiazol-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride (CID 119034119) is 2-[(5-phenyl-1,3-thiazol-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride.
What is the SMILES notation for 2-[(5-phenyl-1,3-thiazol-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride?
The canonical SMILES for 2-[(5-phenyl-1,3-thiazol-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride is Cl.NC1CCC2CN(Cc3ncc(-c4ccccc4)s3)CC12.
What is the InChIKey of 2-[(5-phenyl-1,3-thiazol-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride?
The InChIKey is QFLQFBOEKXVRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S.ClH/c18-15-7-6-13-9-20(10-14(13)15)11-17-19-8-16(21-17)12-4-2-1-3-5-12;/h1-5,8,13-15H,6-7,9-11,18H2;1H.
What are the key properties of 2-[(5-phenyl-1,3-thiazol-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride?
2-[(5-phenyl-1,3-thiazol-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride has a molecular weight of 335.90 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-phenyl-1,3-thiazol-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride is sourced from PubChem (CID 119034119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).