N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)adamantane-1-carboxamide

C26H35N3O3S — CID 43999908

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)adamantane-1-carboxamide
SMILESCOc1ccc2nc(N(CCCN3CCOCC3)C(=O)C34CC5CC(CC(C5)C3)C4)sc2c1
InChIInChI=1S/C26H35N3O3S/c1-31-21-3-4-22-23(14-21)33-25(27-22)29(6-2-5-28-7-9-32-10-8-28)24(30)26-15-18-11-19(16-26)13-20(12-18)17-26/h3-4,14,18-20H,2,5-13,15-17H2,1H3
InChIKeyHWRYGNDKVIJKGO-UHFFFAOYSA-N
MW469.65 g/mol
LogP4.58
Rot. Bonds7

About N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)adamantane-1-carboxamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)adamantane-1-carboxamide (PubChem CID 43999908) has the molecular formula C26H35N3O3S and a molecular weight of 469.65 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)adamantane-1-carboxamide
PubChem CID43999908
Molecular FormulaC26H35N3O3S
Molecular Weight469.65 g/mol
Exact Mass469.24
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)adamantane-1-carboxamide
SMILESCOc1ccc2nc(N(CCCN3CCOCC3)C(=O)C34CC5CC(CC(C5)C3)C4)sc2c1
InChIInChI=1S/C26H35N3O3S/c1-31-21-3-4-22-23(14-21)33-25(27-22)29(6-2-5-28-7-9-32-10-8-28)24(30)26-15-18-11-19(16-26)13-20(12-18)17-26/h3-4,14,18-20H,2,5-13,15-17H2,1H3
InChIKeyHWRYGNDKVIJKGO-UHFFFAOYSA-N
XLogP4.58
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.65
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride
CID 44899699
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44899683
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide
CID 29070738
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)naphthalene-2-carboxamide
CID 29070856
5-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide
CID 18581758
4-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44935301
N-(6-methoxy-1,3-benzothiazol-2-yl)-3,4-dimethyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 16955820
2-(2,4-dimethylphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
CID 44935397
N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)adamantane-1-carboxamide
CID 43997067
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)adamantane-1-carboxamide
CID 43999922
4-tert-butyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44935346
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 7622625

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)adamantane-1-carboxamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)adamantane-1-carboxamide (CID 43999908) is N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)adamantane-1-carboxamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)adamantane-1-carboxamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)adamantane-1-carboxamide is COc1ccc2nc(N(CCCN3CCOCC3)C(=O)C34CC5CC(CC(C5)C3)C4)sc2c1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)adamantane-1-carboxamide?
The InChIKey is HWRYGNDKVIJKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3S/c1-31-21-3-4-22-23(14-21)33-25(27-22)29(6-2-5-28-7-9-32-10-8-28)24(30)26-15-18-11-19(16-26)13-20(12-18)17-26/h3-4,14,18-20H,2,5-13,15-17H2,1H3.
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)adamantane-1-carboxamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)adamantane-1-carboxamide has a molecular weight of 469.65 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)adamantane-1-carboxamide is sourced from PubChem (CID 43999908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).