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

C16H22ClN3S — CID 120844245

IUPAC2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride
SMILESCc1nc2ccc(CN3CC4CCC(N)C4C3)cc2s1.Cl
InChIInChI=1S/C16H21N3S.ClH/c1-10-18-15-5-2-11(6-16(15)20-10)7-19-8-12-3-4-14(17)13(12)9-19;/h2,5-6,12-14H,3-4,7-9,17H2,1H3;1H
InChIKeyWECVCKZMKAKDEO-UHFFFAOYSA-N
MW323.89 g/mol
LogP3.20
Rot. Bonds2

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

2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride (PubChem CID 120844245) has the molecular formula C16H22ClN3S and a molecular weight of 323.89 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride.

Molecular Properties

Compound Name2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride
PubChem CID120844245
Molecular FormulaC16H22ClN3S
Molecular Weight323.89 g/mol
Exact Mass323.12
IUPAC Name2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride
SMILESCc1nc2ccc(CN3CC4CCC(N)C4C3)cc2s1.Cl
InChIInChI=1S/C16H21N3S.ClH/c1-10-18-15-5-2-11(6-16(15)20-10)7-19-8-12-3-4-14(17)13(12)9-19;/h2,5-6,12-14H,3-4,7-9,17H2,1H3;1H
InChIKeyWECVCKZMKAKDEO-UHFFFAOYSA-N
XLogP3.20
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.89
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride with MolForge

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Related Compounds

4-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120908997
(3S)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120836368
(3R)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]piperidin-3-amine
CID 120845998
(3S,4R)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120846823
ethane;4-[(2-methyl-1,3-benzothiazol-6-yl)methyl]morpholine
CID 145100782
N-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]piperidin-3-amine
CID 120838011
2-methyl-6-[[(3S)-3-methylpiperazin-1-yl]methyl]-1,3-benzothiazole
CID 120845855
(3aR,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 59011511
(4S)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 71742370
6-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-benzothiazol-2-amine
CID 104959176
2-methyl-6-(pyrazolidin-1-ylmethyl)-1,3-benzothiazole
CID 170326044
N-(2-aminoethyl)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]piperidine-3-carboxamide
CID 120837331

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride?
The IUPAC name of 2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride (CID 120844245) is 2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride.
What is the SMILES notation for 2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride?
The canonical SMILES for 2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride is Cc1nc2ccc(CN3CC4CCC(N)C4C3)cc2s1.Cl.
What is the InChIKey of 2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride?
The InChIKey is WECVCKZMKAKDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S.ClH/c1-10-18-15-5-2-11(6-16(15)20-10)7-19-8-12-3-4-14(17)13(12)9-19;/h2,5-6,12-14H,3-4,7-9,17H2,1H3;1H.
What are the key properties of 2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride?
2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride has a molecular weight of 323.89 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride is sourced from PubChem (CID 120844245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).