3-acetamido-N-(6-methyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide

C21H25N3O2S — CID 42904431

IUPAC3-acetamido-N-(6-methyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide
SMILESCC(=O)NC12CC3CC(C1)CC(C(=O)Nc1nc4ccc(C)cc4s1)(C3)C2
InChIInChI=1S/C21H25N3O2S/c1-12-3-4-16-17(5-12)27-19(22-16)23-18(26)20-7-14-6-15(8-20)10-21(9-14,11-20)24-13(2)25/h3-5,14-15H,6-11H2,1-2H3,(H,24,25)(H,22,23,26)
InChIKeyVAVFQMKOGANYLF-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.02
Rot. Bonds3

About 3-acetamido-N-(6-methyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide

3-acetamido-N-(6-methyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide (PubChem CID 42904431) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 3-acetamido-N-(6-methyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide.

Molecular Properties

Compound Name3-acetamido-N-(6-methyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide
PubChem CID42904431
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name3-acetamido-N-(6-methyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide
SMILESCC(=O)NC12CC3CC(C1)CC(C(=O)Nc1nc4ccc(C)cc4s1)(C3)C2
InChIInChI=1S/C21H25N3O2S/c1-12-3-4-16-17(5-12)27-19(22-16)23-18(26)20-7-14-6-15(8-20)10-21(9-14,11-20)24-13(2)25/h3-5,14-15H,6-11H2,1-2H3,(H,24,25)(H,22,23,26)
InChIKeyVAVFQMKOGANYLF-UHFFFAOYSA-N
XLogP4.02
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 4829318
(5S,7S)-3-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)adamantane-1-carboxamide
CID 98280516
3-acetamido-N-(1,3-thiazol-2-yl)adamantane-1-carboxamide
CID 2999599
(5S,7R)-3-acetamido-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide
CID 30803688
N-[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]adamantane-1-carboxamide
CID 3147233
1-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)cyclobutane-1-carboxamide
CID 115447324
N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)adamantane-1-carboxamide
CID 3606577
N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide
CID 3530771
N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenylcyclobutane-1-carboxamide
CID 32618876
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 11918855
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 18556908
3-acetamido-N-(5-pentyl-1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide
CID 24683823

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-(6-methyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide?
The IUPAC name of 3-acetamido-N-(6-methyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide (CID 42904431) is 3-acetamido-N-(6-methyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide.
What is the SMILES notation for 3-acetamido-N-(6-methyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide?
The canonical SMILES for 3-acetamido-N-(6-methyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide is CC(=O)NC12CC3CC(C1)CC(C(=O)Nc1nc4ccc(C)cc4s1)(C3)C2.
What is the InChIKey of 3-acetamido-N-(6-methyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide?
The InChIKey is VAVFQMKOGANYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-12-3-4-16-17(5-12)27-19(22-16)23-18(26)20-7-14-6-15(8-20)10-21(9-14,11-20)24-13(2)25/h3-5,14-15H,6-11H2,1-2H3,(H,24,25)(H,22,23,26).
What are the key properties of 3-acetamido-N-(6-methyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide?
3-acetamido-N-(6-methyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide has a molecular weight of 383.52 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-(6-methyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide is sourced from PubChem (CID 42904431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).