1-(1,3-benzothiazol-2-yl)pyrrolidin-3-amine

C11H13N3S — CID 62068037

IUPAC1-(1,3-benzothiazol-2-yl)pyrrolidin-3-amine
SMILESNC1CCN(c2nc3ccccc3s2)C1
InChIInChI=1S/C11H13N3S/c12-8-5-6-14(7-8)11-13-9-3-1-2-4-10(9)15-11/h1-4,8H,5-7,12H2
InChIKeyXDWFUOSCBNVRNI-UHFFFAOYSA-N
MW219.31 g/mol
LogP1.83
Rot. Bonds1

About 1-(1,3-benzothiazol-2-yl)pyrrolidin-3-amine

1-(1,3-benzothiazol-2-yl)pyrrolidin-3-amine (PubChem CID 62068037) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)pyrrolidin-3-amine
PubChem CID62068037
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Name1-(1,3-benzothiazol-2-yl)pyrrolidin-3-amine
SMILESNC1CCN(c2nc3ccccc3s2)C1
InChIInChI=1S/C11H13N3S/c12-8-5-6-14(7-8)11-13-9-3-1-2-4-10(9)15-11/h1-4,8H,5-7,12H2
InChIKeyXDWFUOSCBNVRNI-UHFFFAOYSA-N
XLogP1.83
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzothiazol-2-yl)-N,N-dimethylpyrrolidin-3-amine
CID 141142598
2-(3-chloro-4-methylpiperidin-1-yl)-1,3-benzothiazole
CID 102960755
(3R)-1-(5-nitro-1,3-benzothiazol-2-yl)pyrrolidin-3-amine
CID 71643790
1-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidin-3-amine
CID 82191887
(3S,5R)-1-[[(3R)-1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039038
2-[(3S)-3-methylpiperazin-1-yl]-1,3-benzothiazole
CID 94450634
[1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone
CID 165435526
2-[4-(2,3,4,5,6-pentafluorophenyl)piperidin-1-yl]-1,3-benzothiazole
CID 175245982
1-(1,3-benzothiazol-2-yl)piperidine-3-carbaldehyde
CID 62664339
1-[6-(2-methylpropoxy)-1,3-benzothiazol-2-yl]pyrrolidin-3-amine
CID 82191912
methyl 1-(1,3-benzothiazol-2-yl)piperidine-3-carboxylate
CID 113223222
2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-1,3-benzothiazole
CID 174498305

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)pyrrolidin-3-amine?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)pyrrolidin-3-amine (CID 62068037) is 1-(1,3-benzothiazol-2-yl)pyrrolidin-3-amine.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)pyrrolidin-3-amine?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)pyrrolidin-3-amine is NC1CCN(c2nc3ccccc3s2)C1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)pyrrolidin-3-amine?
The InChIKey is XDWFUOSCBNVRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S/c12-8-5-6-14(7-8)11-13-9-3-1-2-4-10(9)15-11/h1-4,8H,5-7,12H2.
What are the key properties of 1-(1,3-benzothiazol-2-yl)pyrrolidin-3-amine?
1-(1,3-benzothiazol-2-yl)pyrrolidin-3-amine has a molecular weight of 219.31 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)pyrrolidin-3-amine is sourced from PubChem (CID 62068037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).