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

C26H28N2O2S — CID 4829318

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)adamantane-1-carboxamide
SMILESCOc1ccc2nc(NC(=O)C34CC5CC(C3)CC(c3ccc(C)cc3)(C5)C4)sc2c1
InChIInChI=1S/C26H28N2O2S/c1-16-3-5-19(6-4-16)25-11-17-9-18(12-25)14-26(13-17,15-25)23(29)28-24-27-21-8-7-20(30-2)10-22(21)31-24/h3-8,10,17-18H,9,11-15H2,1-2H3,(H,27,28,29)
InChIKeyTVLYGGTZHUKYCR-UHFFFAOYSA-N
MW432.59 g/mol
LogP6.09
Rot. Bonds4

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

N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)adamantane-1-carboxamide (PubChem CID 4829318) has the molecular formula C26H28N2O2S and a molecular weight of 432.59 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)adamantane-1-carboxamide
PubChem CID4829318
Molecular FormulaC26H28N2O2S
Molecular Weight432.59 g/mol
Exact Mass432.19
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)adamantane-1-carboxamide
SMILESCOc1ccc2nc(NC(=O)C34CC5CC(C3)CC(c3ccc(C)cc3)(C5)C4)sc2c1
InChIInChI=1S/C26H28N2O2S/c1-16-3-5-19(6-4-16)25-11-17-9-18(12-25)14-26(13-17,15-25)23(29)28-24-27-21-8-7-20(30-2)10-22(21)31-24/h3-8,10,17-18H,9,11-15H2,1-2H3,(H,27,28,29)
InChIKeyTVLYGGTZHUKYCR-UHFFFAOYSA-N
XLogP6.09
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)adamantane-1-carboxamide with MolForge

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Related Compounds

N-(4-methoxyphenyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 2835994
3-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)adamantane-1-carboxamide
CID 24536593
3-acetamido-N-(6-methyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide
CID 42904431
(5S,7S)-3-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)adamantane-1-carboxamide
CID 98280516
(5R,7R)-3-(4-methoxyphenyl)-N-propan-2-yladamantane-1-carboxamide
CID 98138085
(5S,7R)-3-(4-methylphenyl)-N-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)adamantane-1-carboxamide
CID 2460861
methyl 3-(4-methylphenyl)adamantane-1-carboxylate
CID 3985939
methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
CID 98116671
(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxylic acid
CID 98044309
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 863482
N-(3,5-dichlorophenyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 4020937
(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxamide
CID 98079985

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)adamantane-1-carboxamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)adamantane-1-carboxamide (CID 4829318) is N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)adamantane-1-carboxamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)adamantane-1-carboxamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)adamantane-1-carboxamide is COc1ccc2nc(NC(=O)C34CC5CC(C3)CC(c3ccc(C)cc3)(C5)C4)sc2c1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)adamantane-1-carboxamide?
The InChIKey is TVLYGGTZHUKYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2S/c1-16-3-5-19(6-4-16)25-11-17-9-18(12-25)14-26(13-17,15-25)23(29)28-24-27-21-8-7-20(30-2)10-22(21)31-24/h3-8,10,17-18H,9,11-15H2,1-2H3,(H,27,28,29).
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)adamantane-1-carboxamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)adamantane-1-carboxamide has a molecular weight of 432.59 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)adamantane-1-carboxamide is sourced from PubChem (CID 4829318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).