N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)adamantane-1-carboxamide

C24H32FN3OS — CID 43960448

IUPACN-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)adamantane-1-carboxamide
SMILESCCN(CC)CCN(C(=O)C12CC3CC(CC(C3)C1)C2)c1nc2ccc(F)cc2s1
InChIInChI=1S/C24H32FN3OS/c1-3-27(4-2)7-8-28(23-26-20-6-5-19(25)12-21(20)30-23)22(29)24-13-16-9-17(14-24)11-18(10-16)15-24/h5-6,12,16-18H,3-4,7-11,13-15H2,1-2H3
InChIKeyWWGCCRRKLYRAKS-UHFFFAOYSA-N
MW429.61 g/mol
LogP5.33
Rot. Bonds7

About N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)adamantane-1-carboxamide

N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)adamantane-1-carboxamide (PubChem CID 43960448) has the molecular formula C24H32FN3OS and a molecular weight of 429.61 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)adamantane-1-carboxamide
PubChem CID43960448
Molecular FormulaC24H32FN3OS
Molecular Weight429.61 g/mol
Exact Mass429.23
IUPAC NameN-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)adamantane-1-carboxamide
SMILESCCN(CC)CCN(C(=O)C12CC3CC(CC(C3)C1)C2)c1nc2ccc(F)cc2s1
InChIInChI=1S/C24H32FN3OS/c1-3-27(4-2)7-8-28(23-26-20-6-5-19(25)12-21(20)30-23)22(29)24-13-16-9-17(14-24)11-18(10-16)15-24/h5-6,12,16-18H,3-4,7-11,13-15H2,1-2H3
InChIKeyWWGCCRRKLYRAKS-UHFFFAOYSA-N
XLogP5.33
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.61
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 7511319
N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide;hydrochloride
CID 24761859
N-[2-(diethylamino)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44925386
N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 7208435
N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)furan-2-carboxamide;hydrochloride
CID 16808541
N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide;hydrochloride
CID 44925316
N-[2-(diethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 41345110
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride
CID 44925651
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 43960549
N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride
CID 44925374
2-[acetyl-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511318
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-fluorobenzamide
CID 7294738

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)adamantane-1-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)adamantane-1-carboxamide (CID 43960448) is N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)adamantane-1-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)adamantane-1-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)adamantane-1-carboxamide is CCN(CC)CCN(C(=O)C12CC3CC(CC(C3)C1)C2)c1nc2ccc(F)cc2s1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)adamantane-1-carboxamide?
The InChIKey is WWGCCRRKLYRAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3OS/c1-3-27(4-2)7-8-28(23-26-20-6-5-19(25)12-21(20)30-23)22(29)24-13-16-9-17(14-24)11-18(10-16)15-24/h5-6,12,16-18H,3-4,7-11,13-15H2,1-2H3.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)adamantane-1-carboxamide?
N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)adamantane-1-carboxamide has a molecular weight of 429.61 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)adamantane-1-carboxamide is sourced from PubChem (CID 43960448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).