[2-(2,5-dimethylpyrrol-1-yl)-1,3-benzothiazol-6-yl]-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

C24H29N3OS — CID 98216728

IUPAC[2-(2,5-dimethylpyrrol-1-yl)-1,3-benzothiazol-6-yl]-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCc1ccc(C)n1-c1nc2ccc(C(=O)N3C[C@]4(C)C[C@@H]3CC(C)(C)C4)cc2s1
InChIInChI=1S/C24H29N3OS/c1-15-6-7-16(2)27(15)22-25-19-9-8-17(10-20(19)29-22)21(28)26-14-24(5)12-18(26)11-23(3,4)13-24/h6-10,18H,11-14H2,1-5H3/t18-,24+/m0/s1
InChIKeyVKQUIFGZSYDHHM-MHECFPHRSA-N
MW407.58 g/mol
LogP5.74
Rot. Bonds2

About [2-(2,5-dimethylpyrrol-1-yl)-1,3-benzothiazol-6-yl]-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

[2-(2,5-dimethylpyrrol-1-yl)-1,3-benzothiazol-6-yl]-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (PubChem CID 98216728) has the molecular formula C24H29N3OS and a molecular weight of 407.58 g/mol. Its IUPAC name is [2-(2,5-dimethylpyrrol-1-yl)-1,3-benzothiazol-6-yl]-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.

Molecular Properties

Compound Name[2-(2,5-dimethylpyrrol-1-yl)-1,3-benzothiazol-6-yl]-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
PubChem CID98216728
Molecular FormulaC24H29N3OS
Molecular Weight407.58 g/mol
Exact Mass407.20
IUPAC Name[2-(2,5-dimethylpyrrol-1-yl)-1,3-benzothiazol-6-yl]-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCc1ccc(C)n1-c1nc2ccc(C(=O)N3C[C@]4(C)C[C@@H]3CC(C)(C)C4)cc2s1
InChIInChI=1S/C24H29N3OS/c1-15-6-7-16(2)27(15)22-25-19-9-8-17(10-20(19)29-22)21(28)26-14-24(5)12-18(26)11-23(3,4)13-24/h6-10,18H,11-14H2,1-5H3/t18-,24+/m0/s1
InChIKeyVKQUIFGZSYDHHM-MHECFPHRSA-N
XLogP5.74
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.58
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(2,5-dimethylpyrrol-1-yl)-1,3-benzothiazol-6-yl]-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylpyrrol-1-yl)-1,3-benzothiazol-6-yl]-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The IUPAC name of [2-(2,5-dimethylpyrrol-1-yl)-1,3-benzothiazol-6-yl]-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (CID 98216728) is [2-(2,5-dimethylpyrrol-1-yl)-1,3-benzothiazol-6-yl]-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.
What is the SMILES notation for [2-(2,5-dimethylpyrrol-1-yl)-1,3-benzothiazol-6-yl]-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The canonical SMILES for [2-(2,5-dimethylpyrrol-1-yl)-1,3-benzothiazol-6-yl]-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is Cc1ccc(C)n1-c1nc2ccc(C(=O)N3C[C@]4(C)C[C@@H]3CC(C)(C)C4)cc2s1.
What is the InChIKey of [2-(2,5-dimethylpyrrol-1-yl)-1,3-benzothiazol-6-yl]-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The InChIKey is VKQUIFGZSYDHHM-MHECFPHRSA-N. The full InChI is InChI=1S/C24H29N3OS/c1-15-6-7-16(2)27(15)22-25-19-9-8-17(10-20(19)29-22)21(28)26-14-24(5)12-18(26)11-23(3,4)13-24/h6-10,18H,11-14H2,1-5H3/t18-,24+/m0/s1.
What are the key properties of [2-(2,5-dimethylpyrrol-1-yl)-1,3-benzothiazol-6-yl]-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
[2-(2,5-dimethylpyrrol-1-yl)-1,3-benzothiazol-6-yl]-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone has a molecular weight of 407.58 g/mol, XLogP of 5.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylpyrrol-1-yl)-1,3-benzothiazol-6-yl]-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is sourced from PubChem (CID 98216728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).