N-(2-methyl-1,3-benzothiazol-5-yl)-6-(3-methylbut-2-enyl)-6-azaspiro[2.5]octane-2-carboxamide

C21H27N3OS — CID 126462135

IUPACN-(2-methyl-1,3-benzothiazol-5-yl)-6-(3-methylbut-2-enyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESCC(C)=CCN1CCC2(CC1)CC2C(=O)Nc1ccc2sc(C)nc2c1
InChIInChI=1S/C21H27N3OS/c1-14(2)6-9-24-10-7-21(8-11-24)13-17(21)20(25)23-16-4-5-19-18(12-16)22-15(3)26-19/h4-6,12,17H,7-11,13H2,1-3H3,(H,23,25)
InChIKeyQFQUEYCPKKQNHN-UHFFFAOYSA-N
MW369.53 g/mol
LogP4.61
Rot. Bonds4

About N-(2-methyl-1,3-benzothiazol-5-yl)-6-(3-methylbut-2-enyl)-6-azaspiro[2.5]octane-2-carboxamide

N-(2-methyl-1,3-benzothiazol-5-yl)-6-(3-methylbut-2-enyl)-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 126462135) has the molecular formula C21H27N3OS and a molecular weight of 369.53 g/mol. Its IUPAC name is N-(2-methyl-1,3-benzothiazol-5-yl)-6-(3-methylbut-2-enyl)-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-1,3-benzothiazol-5-yl)-6-(3-methylbut-2-enyl)-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID126462135
Molecular FormulaC21H27N3OS
Molecular Weight369.53 g/mol
Exact Mass369.19
IUPAC NameN-(2-methyl-1,3-benzothiazol-5-yl)-6-(3-methylbut-2-enyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESCC(C)=CCN1CCC2(CC1)CC2C(=O)Nc1ccc2sc(C)nc2c1
InChIInChI=1S/C21H27N3OS/c1-14(2)6-9-24-10-7-21(8-11-24)13-17(21)20(25)23-16-4-5-19-18(12-16)22-15(3)26-19/h4-6,12,17H,7-11,13H2,1-3H3,(H,23,25)
InChIKeyQFQUEYCPKKQNHN-UHFFFAOYSA-N
XLogP4.61
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-(1,3-benzodioxol-5-ylmethyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide
CID 45165890
6-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide
CID 45192877
6-(3-fluoro-4-methoxybenzoyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide
CID 45170481
(2S)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-(1-phenylpyrazole-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42191799
(2R)-N-(3,4-difluorophenyl)-6-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42246673
(3S)-N-(2-methyl-1,3-benzothiazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7096310
N-(2-methyl-1,3-benzothiazol-5-yl)-1-(5-methyl-1,2-oxazole-3-carbonyl)azetidine-3-carboxamide
CID 90511577
5-bromo-N-(2-methyl-1,3-benzothiazol-5-yl)-2,3-dihydro-1H-indene-2-carboxamide
CID 112525640
3-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)butanamide
CID 110442147
(5R)-3-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carboxamide
CID 125174974
1-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)pyrazole-3-carboxamide
CID 42110934
1-(3,4-dihydroxyphenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)urea
CID 142259708

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1,3-benzothiazol-5-yl)-6-(3-methylbut-2-enyl)-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of N-(2-methyl-1,3-benzothiazol-5-yl)-6-(3-methylbut-2-enyl)-6-azaspiro[2.5]octane-2-carboxamide (CID 126462135) is N-(2-methyl-1,3-benzothiazol-5-yl)-6-(3-methylbut-2-enyl)-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for N-(2-methyl-1,3-benzothiazol-5-yl)-6-(3-methylbut-2-enyl)-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for N-(2-methyl-1,3-benzothiazol-5-yl)-6-(3-methylbut-2-enyl)-6-azaspiro[2.5]octane-2-carboxamide is CC(C)=CCN1CCC2(CC1)CC2C(=O)Nc1ccc2sc(C)nc2c1.
What is the InChIKey of N-(2-methyl-1,3-benzothiazol-5-yl)-6-(3-methylbut-2-enyl)-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is QFQUEYCPKKQNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3OS/c1-14(2)6-9-24-10-7-21(8-11-24)13-17(21)20(25)23-16-4-5-19-18(12-16)22-15(3)26-19/h4-6,12,17H,7-11,13H2,1-3H3,(H,23,25).
What are the key properties of N-(2-methyl-1,3-benzothiazol-5-yl)-6-(3-methylbut-2-enyl)-6-azaspiro[2.5]octane-2-carboxamide?
N-(2-methyl-1,3-benzothiazol-5-yl)-6-(3-methylbut-2-enyl)-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 369.53 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1,3-benzothiazol-5-yl)-6-(3-methylbut-2-enyl)-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 126462135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).