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1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide

C14H17N3O2S — CID 154829551

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(C)c2sc(N3CCCC3C(N)=O)nc12
InChIInChI=1S/C14H17N3O2S/c1-8-5-6-10(19-2)11-12(8)20-14(16-11)17-7-3-4-9(17)13(15)18/h5-6,9H,3-4,7H2,1-2H3,(H2,15,18)
InChIKeyMCTRMNHOSGJAKR-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.07
Rot. Bonds3

About 1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide

1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 154829551) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID154829551
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(C)c2sc(N3CCCC3C(N)=O)nc12
InChIInChI=1S/C14H17N3O2S/c1-8-5-6-10(19-2)11-12(8)20-14(16-11)17-7-3-4-9(17)13(15)18/h5-6,9H,3-4,7H2,1-2H3,(H2,15,18)
InChIKeyMCTRMNHOSGJAKR-UHFFFAOYSA-N
XLogP2.07
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide (CID 154829551) is 1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide is COc1ccc(C)c2sc(N3CCCC3C(N)=O)nc12.
What is the InChIKey of 1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is MCTRMNHOSGJAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-8-5-6-10(19-2)11-12(8)20-14(16-11)17-7-3-4-9(17)13(15)18/h5-6,9H,3-4,7H2,1-2H3,(H2,15,18).
What are the key properties of 1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?
1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 291.38 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 154829551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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