(2-amino-1,3-benzothiazol-6-yl)-(2-methylpyrrolidin-1-yl)methanone

C13H15N3OS — CID 65349298

IUPAC(2-amino-1,3-benzothiazol-6-yl)-(2-methylpyrrolidin-1-yl)methanone
SMILESCC1CCCN1C(=O)c1ccc2nc(N)sc2c1
InChIInChI=1S/C13H15N3OS/c1-8-3-2-6-16(8)12(17)9-4-5-10-11(7-9)18-13(14)15-10/h4-5,7-8H,2-3,6H2,1H3,(H2,14,15)
InChIKeyBNDPKLZYECOKGK-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.50
Rot. Bonds1

About (2-amino-1,3-benzothiazol-6-yl)-(2-methylpyrrolidin-1-yl)methanone

(2-amino-1,3-benzothiazol-6-yl)-(2-methylpyrrolidin-1-yl)methanone (PubChem CID 65349298) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is (2-amino-1,3-benzothiazol-6-yl)-(2-methylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(2-amino-1,3-benzothiazol-6-yl)-(2-methylpyrrolidin-1-yl)methanone
PubChem CID65349298
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name(2-amino-1,3-benzothiazol-6-yl)-(2-methylpyrrolidin-1-yl)methanone
SMILESCC1CCCN1C(=O)c1ccc2nc(N)sc2c1
InChIInChI=1S/C13H15N3OS/c1-8-3-2-6-16(8)12(17)9-4-5-10-11(7-9)18-13(14)15-10/h4-5,7-8H,2-3,6H2,1H3,(H2,14,15)
InChIKeyBNDPKLZYECOKGK-UHFFFAOYSA-N
XLogP2.50
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-amino-1,3-benzothiazol-6-yl)-(2-methylpiperidin-1-yl)methanone
CID 43831279
(2-amino-1,3-benzothiazol-6-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107217968
(2-amino-1,3-benzothiazol-6-yl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 65349408
(2-amino-1,3-benzothiazol-6-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 79180940
2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl-(2-amino-1,3-benzothiazol-6-yl)methanone
CID 76744261
methyl 1-(2-amino-1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylate
CID 110451323
(2-amino-1,3-benzothiazol-6-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 107220608
(2-amino-1,3-benzothiazol-6-yl)-(4-methylpiperazin-1-yl)methanone;dihydrochloride
CID 75366132
1-(2-amino-1,3-benzothiazole-6-carbonyl)-2-methylpyrrolidine-2-carboxylic acid
CID 65349172
1-(2-amino-1,3-benzothiazole-6-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 65349267
(2S)-1-(2-amino-1,3-benzothiazole-6-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 65349495
(2S,4S)-1-(2-amino-1,3-benzothiazole-6-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 65349655

Frequently Asked Questions

What is the IUPAC name of (2-amino-1,3-benzothiazol-6-yl)-(2-methylpyrrolidin-1-yl)methanone?
The IUPAC name of (2-amino-1,3-benzothiazol-6-yl)-(2-methylpyrrolidin-1-yl)methanone (CID 65349298) is (2-amino-1,3-benzothiazol-6-yl)-(2-methylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (2-amino-1,3-benzothiazol-6-yl)-(2-methylpyrrolidin-1-yl)methanone?
The canonical SMILES for (2-amino-1,3-benzothiazol-6-yl)-(2-methylpyrrolidin-1-yl)methanone is CC1CCCN1C(=O)c1ccc2nc(N)sc2c1.
What is the InChIKey of (2-amino-1,3-benzothiazol-6-yl)-(2-methylpyrrolidin-1-yl)methanone?
The InChIKey is BNDPKLZYECOKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-8-3-2-6-16(8)12(17)9-4-5-10-11(7-9)18-13(14)15-10/h4-5,7-8H,2-3,6H2,1H3,(H2,14,15).
What are the key properties of (2-amino-1,3-benzothiazol-6-yl)-(2-methylpyrrolidin-1-yl)methanone?
(2-amino-1,3-benzothiazol-6-yl)-(2-methylpyrrolidin-1-yl)methanone has a molecular weight of 261.35 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-1,3-benzothiazol-6-yl)-(2-methylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 65349298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).