N-[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]adamantane-1-carboxamide

C24H29N3O2S — CID 3147233

IUPACN-[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]adamantane-1-carboxamide
SMILESO=C(c1ccc2nc(NC(=O)C34CC5CC(CC(C5)C3)C4)sc2c1)N1CCCCC1
InChIInChI=1S/C24H29N3O2S/c28-21(27-6-2-1-3-7-27)18-4-5-19-20(11-18)30-23(25-19)26-22(29)24-12-15-8-16(13-24)10-17(9-15)14-24/h4-5,11,15-17H,1-3,6-10,12-14H2,(H,25,26,29)
InChIKeyGSFVFJCDINVUIO-UHFFFAOYSA-N
MW423.58 g/mol
LogP5.08
Rot. Bonds3

About N-[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]adamantane-1-carboxamide

N-[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]adamantane-1-carboxamide (PubChem CID 3147233) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is N-[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]adamantane-1-carboxamide
PubChem CID3147233
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC NameN-[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]adamantane-1-carboxamide
SMILESO=C(c1ccc2nc(NC(=O)C34CC5CC(CC(C5)C3)C4)sc2c1)N1CCCCC1
InChIInChI=1S/C24H29N3O2S/c28-21(27-6-2-1-3-7-27)18-4-5-19-20(11-18)30-23(25-19)26-22(29)24-12-15-8-16(13-24)10-17(9-15)14-24/h4-5,11,15-17H,1-3,6-10,12-14H2,(H,25,26,29)
InChIKeyGSFVFJCDINVUIO-UHFFFAOYSA-N
XLogP5.08
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide
CID 3530771
methyl 4-[[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]carbamoyl]benzoate
CID 1136431
(2-methyl-1,3-benzothiazol-6-yl)-piperidin-1-ylmethanone
CID 3581764
2-cyclohexyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]acetamide
CID 108766079
N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)adamantane-1-carboxamide
CID 3606577
1-acetyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide
CID 108743838
N-[6-[4-[(naphthalen-2-ylmethylamino)methyl]piperidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 5274775
(5S,7S)-3-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)adamantane-1-carboxamide
CID 98280516
3-acetamido-N-(6-methyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide
CID 42904431
4-amino-N-[6-(morpholine-4-carbonyl)-1,3-benzothiazol-2-yl]benzamide
CID 1160398
1-(3,5-dimethylbenzoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 46491452
(3S)-1-(4-chlorobenzoyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 25361437

Frequently Asked Questions

What is the IUPAC name of N-[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]adamantane-1-carboxamide (CID 3147233) is N-[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]adamantane-1-carboxamide is O=C(c1ccc2nc(NC(=O)C34CC5CC(CC(C5)C3)C4)sc2c1)N1CCCCC1.
What is the InChIKey of N-[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]adamantane-1-carboxamide?
The InChIKey is GSFVFJCDINVUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S/c28-21(27-6-2-1-3-7-27)18-4-5-19-20(11-18)30-23(25-19)26-22(29)24-12-15-8-16(13-24)10-17(9-15)14-24/h4-5,11,15-17H,1-3,6-10,12-14H2,(H,25,26,29).
What are the key properties of N-[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]adamantane-1-carboxamide?
N-[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]adamantane-1-carboxamide has a molecular weight of 423.58 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 3147233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).