N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)adamantane-1-carboxamide

C24H31N3O2S — CID 43997067

IUPACN-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)adamantane-1-carboxamide
SMILESO=C(N(CCN1CCOCC1)c1nc2ccccc2s1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H31N3O2S/c28-22(24-14-17-11-18(15-24)13-19(12-17)16-24)27(6-5-26-7-9-29-10-8-26)23-25-20-3-1-2-4-21(20)30-23/h1-4,17-19H,5-16H2
InChIKeyTVMVLWZDZINRCD-UHFFFAOYSA-N
MW425.60 g/mol
LogP4.18
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)adamantane-1-carboxamide

N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)adamantane-1-carboxamide (PubChem CID 43997067) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)adamantane-1-carboxamide
PubChem CID43997067
Molecular FormulaC24H31N3O2S
Molecular Weight425.60 g/mol
Exact Mass425.21
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)adamantane-1-carboxamide
SMILESO=C(N(CCN1CCOCC1)c1nc2ccccc2s1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H31N3O2S/c28-22(24-14-17-11-18(15-24)13-19(12-17)16-24)27(6-5-26-7-9-29-10-8-26)23-25-20-3-1-2-4-21(20)30-23/h1-4,17-19H,5-16H2
InChIKeyTVMVLWZDZINRCD-UHFFFAOYSA-N
XLogP4.18
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylsulfanylacetamide
CID 7622294
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)adamantane-1-carboxamide
CID 43999908
N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide
CID 7622272
N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 7622225
3-(benzenesulfonyl)-N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide
CID 18583022
N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1,2-oxazole-5-carboxamide;hydrochloride
CID 45283963
N-(1,3-benzothiazol-2-yl)-3-chloro-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide
CID 29137416
N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide
CID 43997109
N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide
CID 29137430
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-2-carboxamide
CID 29138774
N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide;hydrochloride
CID 44934172
N-(1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44900146

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)adamantane-1-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)adamantane-1-carboxamide (CID 43997067) is N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)adamantane-1-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)adamantane-1-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)adamantane-1-carboxamide is O=C(N(CCN1CCOCC1)c1nc2ccccc2s1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)adamantane-1-carboxamide?
The InChIKey is TVMVLWZDZINRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2S/c28-22(24-14-17-11-18(15-24)13-19(12-17)16-24)27(6-5-26-7-9-29-10-8-26)23-25-20-3-1-2-4-21(20)30-23/h1-4,17-19H,5-16H2.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)adamantane-1-carboxamide?
N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)adamantane-1-carboxamide has a molecular weight of 425.60 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)adamantane-1-carboxamide is sourced from PubChem (CID 43997067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).