(2-amino-4-methyl-1,3-benzothiazol-6-yl)-pyrrolidin-1-ylmethanone

C13H15N3OS — CID 28689590

IUPAC(2-amino-4-methyl-1,3-benzothiazol-6-yl)-pyrrolidin-1-ylmethanone
SMILESCc1cc(C(=O)N2CCCC2)cc2sc(N)nc12
InChIInChI=1S/C13H15N3OS/c1-8-6-9(12(17)16-4-2-3-5-16)7-10-11(8)15-13(14)18-10/h6-7H,2-5H2,1H3,(H2,14,15)
InChIKeyHIRZDUUYSJBSLA-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.42
Rot. Bonds1

About (2-amino-4-methyl-1,3-benzothiazol-6-yl)-pyrrolidin-1-ylmethanone

(2-amino-4-methyl-1,3-benzothiazol-6-yl)-pyrrolidin-1-ylmethanone (PubChem CID 28689590) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is (2-amino-4-methyl-1,3-benzothiazol-6-yl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(2-amino-4-methyl-1,3-benzothiazol-6-yl)-pyrrolidin-1-ylmethanone
PubChem CID28689590
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name(2-amino-4-methyl-1,3-benzothiazol-6-yl)-pyrrolidin-1-ylmethanone
SMILESCc1cc(C(=O)N2CCCC2)cc2sc(N)nc12
InChIInChI=1S/C13H15N3OS/c1-8-6-9(12(17)16-4-2-3-5-16)7-10-11(8)15-13(14)18-10/h6-7H,2-5H2,1H3,(H2,14,15)
InChIKeyHIRZDUUYSJBSLA-UHFFFAOYSA-N
XLogP2.42
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 ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-amino-4-methyl-1,3-benzothiazol-6-yl)-(3,9-diazaspiro[5.6]dodecan-9-yl)methanone
CID 56716908
3-[(3R)-1-(2-amino-4-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]benzoic acid
CID 97199858
(2-amino-4-methyl-1,3-benzothiazol-6-yl)-[4-(1-methylimidazol-2-yl)piperidin-1-yl]methanone
CID 70748965
(2-amino-4-methyl-1,3-benzothiazol-6-yl)-(2,9-diazaspiro[4.5]decan-2-yl)methanone
CID 56745221
7-(2-amino-4-methyl-1,3-benzothiazole-6-carbonyl)-2-(2-methoxyethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 175645008
(2-amino-4-methyl-1,3-benzothiazol-6-yl) acetate
CID 174710079
(2-methyl-1,3-benzothiazol-6-yl)-piperidin-1-ylmethanone
CID 3581764
[3,5-bis(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 171722697
(2-amino-1,3-benzothiazol-6-yl)-(4-methylpiperazin-1-yl)methanone;dihydrochloride
CID 75366132
(2-amino-1,3-benzothiazol-6-yl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 65349015
6-bromo-4-methyl-1,3-benzothiazol-2-amine
CID 17244948
2,3-dimethyl-5-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 47109363

Frequently Asked Questions

What is the IUPAC name of (2-amino-4-methyl-1,3-benzothiazol-6-yl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (2-amino-4-methyl-1,3-benzothiazol-6-yl)-pyrrolidin-1-ylmethanone (CID 28689590) is (2-amino-4-methyl-1,3-benzothiazol-6-yl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (2-amino-4-methyl-1,3-benzothiazol-6-yl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (2-amino-4-methyl-1,3-benzothiazol-6-yl)-pyrrolidin-1-ylmethanone is Cc1cc(C(=O)N2CCCC2)cc2sc(N)nc12.
What is the InChIKey of (2-amino-4-methyl-1,3-benzothiazol-6-yl)-pyrrolidin-1-ylmethanone?
The InChIKey is HIRZDUUYSJBSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-8-6-9(12(17)16-4-2-3-5-16)7-10-11(8)15-13(14)18-10/h6-7H,2-5H2,1H3,(H2,14,15).
What are the key properties of (2-amino-4-methyl-1,3-benzothiazol-6-yl)-pyrrolidin-1-ylmethanone?
(2-amino-4-methyl-1,3-benzothiazol-6-yl)-pyrrolidin-1-ylmethanone has a molecular weight of 261.35 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-methyl-1,3-benzothiazol-6-yl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 28689590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).