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

C23H24ClN3O2S — CID 45192877

IUPAC6-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESCc1nc2cc(NC(=O)C3CC34CCN(Cc3cc(Cl)ccc3O)CC4)ccc2s1
InChIInChI=1S/C23H24ClN3O2S/c1-14-25-19-11-17(3-5-21(19)30-14)26-22(29)18-12-23(18)6-8-27(9-7-23)13-15-10-16(24)2-4-20(15)28/h2-5,10-11,18,28H,6-9,12-13H2,1H3,(H,26,29)
InChIKeyFVSQBZJNHCRBLM-UHFFFAOYSA-N
MW441.98 g/mol
LogP5.20
Rot. Bonds4

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

6-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 45192877) has the molecular formula C23H24ClN3O2S and a molecular weight of 441.98 g/mol. Its IUPAC name is 6-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name6-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID45192877
Molecular FormulaC23H24ClN3O2S
Molecular Weight441.98 g/mol
Exact Mass441.13
IUPAC Name6-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESCc1nc2cc(NC(=O)C3CC34CCN(Cc3cc(Cl)ccc3O)CC4)ccc2s1
InChIInChI=1S/C23H24ClN3O2S/c1-14-25-19-11-17(3-5-21(19)30-14)26-22(29)18-12-23(18)6-8-27(9-7-23)13-15-10-16(24)2-4-20(15)28/h2-5,10-11,18,28H,6-9,12-13H2,1H3,(H,26,29)
InChIKeyFVSQBZJNHCRBLM-UHFFFAOYSA-N
XLogP5.20
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.98
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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
N-(2-methyl-1,3-benzothiazol-5-yl)-6-(3-methylbut-2-enyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126462135
6-(3-fluoro-4-methoxybenzoyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide
CID 45170481
(2S)-6-(1,3-benzothiazol-2-ylmethyl)-N-(3-chloro-4-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42399151
(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
1-(3,4-dihydroxyphenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)urea
CID 142259708
N-(1,3-benzodioxol-5-yl)-6-[(1,5-dimethylpyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 126467498
N-(3-chloro-4-methoxyphenyl)-6-(quinolin-5-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 45166342
1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-(2-methyl-1,3-benzothiazol-5-yl)cyclopropane-1-carboxamide
CID 90504523
[2-(4-chloro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(2-methyl-1,3-benzothiazol-5-yl)carbamate
CID 89456309
N-(3-chloro-4-methoxyphenyl)-6-[(3-ethoxy-2-hydroxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 45181094

Frequently Asked Questions

What is the IUPAC name of 6-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of 6-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide (CID 45192877) is 6-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for 6-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for 6-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide is Cc1nc2cc(NC(=O)C3CC34CCN(Cc3cc(Cl)ccc3O)CC4)ccc2s1.
What is the InChIKey of 6-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is FVSQBZJNHCRBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O2S/c1-14-25-19-11-17(3-5-21(19)30-14)26-22(29)18-12-23(18)6-8-27(9-7-23)13-15-10-16(24)2-4-20(15)28/h2-5,10-11,18,28H,6-9,12-13H2,1H3,(H,26,29).
What are the key properties of 6-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide?
6-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 441.98 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 45192877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).