1-cyclohexyl-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidine-3-carboxamide

C20H27N3OS — CID 126775273

IUPAC1-cyclohexyl-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidine-3-carboxamide
SMILESCc1nc2ccc(N(C)C(=O)C3CCN(C4CCCCC4)C3)cc2s1
InChIInChI=1S/C20H27N3OS/c1-14-21-18-9-8-17(12-19(18)25-14)22(2)20(24)15-10-11-23(13-15)16-6-4-3-5-7-16/h8-9,12,15-16H,3-7,10-11,13H2,1-2H3
InChIKeyXUJJCJOISBSSRK-UHFFFAOYSA-N
MW357.52 g/mol
LogP4.22
Rot. Bonds3

About 1-cyclohexyl-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidine-3-carboxamide

1-cyclohexyl-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidine-3-carboxamide (PubChem CID 126775273) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is 1-cyclohexyl-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-cyclohexyl-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidine-3-carboxamide
PubChem CID126775273
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC Name1-cyclohexyl-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidine-3-carboxamide
SMILESCc1nc2ccc(N(C)C(=O)C3CCN(C4CCCCC4)C3)cc2s1
InChIInChI=1S/C20H27N3OS/c1-14-21-18-9-8-17(12-19(18)25-14)22(2)20(24)15-10-11-23(13-15)16-6-4-3-5-7-16/h8-9,12,15-16H,3-7,10-11,13H2,1-2H3
InChIKeyXUJJCJOISBSSRK-UHFFFAOYSA-N
XLogP4.22
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-cyclohexyl-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidine-3-carboxamide (CID 126775273) is 1-cyclohexyl-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-cyclohexyl-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-cyclohexyl-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidine-3-carboxamide is Cc1nc2ccc(N(C)C(=O)C3CCN(C4CCCCC4)C3)cc2s1.
What is the InChIKey of 1-cyclohexyl-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidine-3-carboxamide?
The InChIKey is XUJJCJOISBSSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS/c1-14-21-18-9-8-17(12-19(18)25-14)22(2)20(24)15-10-11-23(13-15)16-6-4-3-5-7-16/h8-9,12,15-16H,3-7,10-11,13H2,1-2H3.
What are the key properties of 1-cyclohexyl-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidine-3-carboxamide?
1-cyclohexyl-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidine-3-carboxamide has a molecular weight of 357.52 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 126775273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).