2-(1,3-benzothiazol-2-ylmethyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-ethylbutan-1-one

C21H29N3OS — CID 119635596

IUPAC2-(1,3-benzothiazol-2-ylmethyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-ethylbutan-1-one
SMILESCCC(CC)(Cc1nc2ccccc2s1)C(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C21H29N3OS/c1-3-21(4-2,13-19-23-17-7-5-6-8-18(17)26-19)20(25)24-12-11-15-9-10-16(14-24)22-15/h5-8,15-16,22H,3-4,9-14H2,1-2H3
InChIKeyYLDGURYELSKUJW-UHFFFAOYSA-N
MW371.55 g/mol
LogP4.00
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylmethyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-ethylbutan-1-one

2-(1,3-benzothiazol-2-ylmethyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-ethylbutan-1-one (PubChem CID 119635596) has the molecular formula C21H29N3OS and a molecular weight of 371.55 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-ethylbutan-1-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-ethylbutan-1-one
PubChem CID119635596
Molecular FormulaC21H29N3OS
Molecular Weight371.55 g/mol
Exact Mass371.20
IUPAC Name2-(1,3-benzothiazol-2-ylmethyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-ethylbutan-1-one
SMILESCCC(CC)(Cc1nc2ccccc2s1)C(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C21H29N3OS/c1-3-21(4-2,13-19-23-17-7-5-6-8-18(17)26-19)20(25)24-12-11-15-9-10-16(14-24)22-15/h5-8,15-16,22H,3-4,9-14H2,1-2H3
InChIKeyYLDGURYELSKUJW-UHFFFAOYSA-N
XLogP4.00
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(1,3-benzothiazol-2-ylmethyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-ethylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-1-piperazin-1-ylbutan-1-one
CID 119400675
1-(3-aminopiperidin-1-yl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutan-1-one;dihydrochloride
CID 119377863
2-[4-[2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanoyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 38873494
3-(1,3-benzothiazol-2-yl)-2-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylpropan-1-one;dihydrochloride
CID 119540157
2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]butanamide;dihydrochloride
CID 120948578
N-(2-amino-2-methylpropyl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide;dihydrochloride
CID 119626489
3-(1,3-benzothiazol-2-ylmethyl)piperidine-1-carboxylic acid
CID 67401826
(2S)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 32890787
2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[(1-hydroxycyclobutyl)methyl]butanamide
CID 111539750
1-(1,3-benzothiazol-2-yl)-2-methylbutan-2-ol
CID 79819076
3-(1,3-benzothiazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 55131918
3-(1,3-benzothiazol-2-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 60958041

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-ethylbutan-1-one?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-ethylbutan-1-one (CID 119635596) is 2-(1,3-benzothiazol-2-ylmethyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-ethylbutan-1-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-ethylbutan-1-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-ethylbutan-1-one is CCC(CC)(Cc1nc2ccccc2s1)C(=O)N1CCC2CCC(C1)N2.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-ethylbutan-1-one?
The InChIKey is YLDGURYELSKUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3OS/c1-3-21(4-2,13-19-23-17-7-5-6-8-18(17)26-19)20(25)24-12-11-15-9-10-16(14-24)22-15/h5-8,15-16,22H,3-4,9-14H2,1-2H3.
What are the key properties of 2-(1,3-benzothiazol-2-ylmethyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-ethylbutan-1-one?
2-(1,3-benzothiazol-2-ylmethyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-ethylbutan-1-one has a molecular weight of 371.55 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-ethylbutan-1-one is sourced from PubChem (CID 119635596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).