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

C25H25N3O2S — CID 4096211

IUPACN-(2-benzamido-1,3-benzothiazol-6-yl)adamantane-1-carboxamide
SMILESO=C(Nc1nc2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2s1)c1ccccc1
InChIInChI=1S/C25H25N3O2S/c29-22(18-4-2-1-3-5-18)28-24-27-20-7-6-19(11-21(20)31-24)26-23(30)25-12-15-8-16(13-25)10-17(9-15)14-25/h1-7,11,15-17H,8-10,12-14H2,(H,26,30)(H,27,28,29)
InChIKeyMVSSJPGNLQPWSW-UHFFFAOYSA-N
MW431.56 g/mol
LogP5.70
Rot. Bonds4

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

N-(2-benzamido-1,3-benzothiazol-6-yl)adamantane-1-carboxamide (PubChem CID 4096211) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-(2-benzamido-1,3-benzothiazol-6-yl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(2-benzamido-1,3-benzothiazol-6-yl)adamantane-1-carboxamide
PubChem CID4096211
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC NameN-(2-benzamido-1,3-benzothiazol-6-yl)adamantane-1-carboxamide
SMILESO=C(Nc1nc2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2s1)c1ccccc1
InChIInChI=1S/C25H25N3O2S/c29-22(18-4-2-1-3-5-18)28-24-27-20-7-6-19(11-21(20)31-24)26-23(30)25-12-15-8-16(13-25)10-17(9-15)14-25/h1-7,11,15-17H,8-10,12-14H2,(H,26,30)(H,27,28,29)
InChIKeyMVSSJPGNLQPWSW-UHFFFAOYSA-N
XLogP5.70
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Benzamide, N-2-benzothiazolyl-4-fluoro-
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N-(1,3-Benzothiazol-2-YL)-4-tert-butylbenzamide
CID 722343
N-(1,3-Benzothiazol-2-yl)-3,3-diphenylpropanamide
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N-(6-Aminobenzo[d]thiazol-2-yl)cyclohexanecarboxamide
CID 834590
Cyclohexanecarboxylic acid (2-acetylamino-4-methyl-benzothiazol-6-yl)-amide
CID 1160464
N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 953496
N-(1,3-benzothiazol-2-yl)-3-(trichloromethyl)benzamide
CID 1037067
Gue1654
CID 5066134
N-(1,3-Benzothiazol-2-YL)-1-naphthamide
CID 708647

Frequently Asked Questions

What is the IUPAC name of N-(2-benzamido-1,3-benzothiazol-6-yl)adamantane-1-carboxamide?
The IUPAC name of N-(2-benzamido-1,3-benzothiazol-6-yl)adamantane-1-carboxamide (CID 4096211) is N-(2-benzamido-1,3-benzothiazol-6-yl)adamantane-1-carboxamide.
What is the SMILES notation for N-(2-benzamido-1,3-benzothiazol-6-yl)adamantane-1-carboxamide?
The canonical SMILES for N-(2-benzamido-1,3-benzothiazol-6-yl)adamantane-1-carboxamide is O=C(Nc1nc2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2s1)c1ccccc1.
What is the InChIKey of N-(2-benzamido-1,3-benzothiazol-6-yl)adamantane-1-carboxamide?
The InChIKey is MVSSJPGNLQPWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c29-22(18-4-2-1-3-5-18)28-24-27-20-7-6-19(11-21(20)31-24)26-23(30)25-12-15-8-16(13-25)10-17(9-15)14-25/h1-7,11,15-17H,8-10,12-14H2,(H,26,30)(H,27,28,29).
What are the key properties of N-(2-benzamido-1,3-benzothiazol-6-yl)adamantane-1-carboxamide?
N-(2-benzamido-1,3-benzothiazol-6-yl)adamantane-1-carboxamide has a molecular weight of 431.56 g/mol, XLogP of 5.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzamido-1,3-benzothiazol-6-yl)adamantane-1-carboxamide is sourced from PubChem (CID 4096211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).