(3S)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrrolidin-3-amine;hydrochloride

C13H18ClN3S — CID 120836368

IUPAC(3S)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrrolidin-3-amine;hydrochloride
SMILESCc1nc2ccc(CN3CC[C@H](N)C3)cc2s1.Cl
InChIInChI=1S/C13H17N3S.ClH/c1-9-15-12-3-2-10(6-13(12)17-9)7-16-5-4-11(14)8-16;/h2-3,6,11H,4-5,7-8,14H2,1H3;1H/t11-;/m0./s1
InChIKeyLCNJQUQHRBDQQR-MERQFXBCSA-N
MW283.83 g/mol
LogP2.56
Rot. Bonds2

About (3S)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrrolidin-3-amine;hydrochloride

(3S)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrrolidin-3-amine;hydrochloride (PubChem CID 120836368) has the molecular formula C13H18ClN3S and a molecular weight of 283.83 g/mol. Its IUPAC name is (3S)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrrolidin-3-amine;hydrochloride
PubChem CID120836368
Molecular FormulaC13H18ClN3S
Molecular Weight283.83 g/mol
Exact Mass283.09
IUPAC Name(3S)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrrolidin-3-amine;hydrochloride
SMILESCc1nc2ccc(CN3CC[C@H](N)C3)cc2s1.Cl
InChIInChI=1S/C13H17N3S.ClH/c1-9-15-12-3-2-10(6-13(12)17-9)7-16-5-4-11(14)8-16;/h2-3,6,11H,4-5,7-8,14H2,1H3;1H/t11-;/m0./s1
InChIKeyLCNJQUQHRBDQQR-MERQFXBCSA-N
XLogP2.56
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.83
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]piperidin-3-amine
CID 120845998
4-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120908997
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
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
(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-(2-aminoethyl)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]piperidine-3-carboxamide
CID 120837331
1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-amine
CID 11382802
(3R)-1-[(4-ethylphenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119905330
1-[1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]piperidin-3-yl]piperazin-2-one
CID 120844631
(3S)-1-[(3-methoxy-4-methylphenyl)methyl]pyrrolidin-3-amine
CID 120836214

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrrolidin-3-amine;hydrochloride (CID 120836368) is (3S)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrrolidin-3-amine;hydrochloride is Cc1nc2ccc(CN3CC[C@H](N)C3)cc2s1.Cl.
What is the InChIKey of (3S)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrrolidin-3-amine;hydrochloride?
The InChIKey is LCNJQUQHRBDQQR-MERQFXBCSA-N. The full InChI is InChI=1S/C13H17N3S.ClH/c1-9-15-12-3-2-10(6-13(12)17-9)7-16-5-4-11(14)8-16;/h2-3,6,11H,4-5,7-8,14H2,1H3;1H/t11-;/m0./s1.
What are the key properties of (3S)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrrolidin-3-amine;hydrochloride?
(3S)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrrolidin-3-amine;hydrochloride has a molecular weight of 283.83 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 120836368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).