N-(1-adamantyl)-4-(1,2-benzothiazole-3-carbonyl)piperazine-1-carboxamide

C23H28N4O2S — CID 50805019

IUPACN-(1-adamantyl)-4-(1,2-benzothiazole-3-carbonyl)piperazine-1-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)N1CCN(C(=O)c2nsc3ccccc23)CC1
InChIInChI=1S/C23H28N4O2S/c28-21(20-18-3-1-2-4-19(18)30-25-20)26-5-7-27(8-6-26)22(29)24-23-12-15-9-16(13-23)11-17(10-15)14-23/h1-4,15-17H,5-14H2,(H,24,29)
InChIKeyHYJSNDMRTKWQPT-UHFFFAOYSA-N
MW424.57 g/mol
LogP3.73
Rot. Bonds2

About N-(1-adamantyl)-4-(1,2-benzothiazole-3-carbonyl)piperazine-1-carboxamide

N-(1-adamantyl)-4-(1,2-benzothiazole-3-carbonyl)piperazine-1-carboxamide (PubChem CID 50805019) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is N-(1-adamantyl)-4-(1,2-benzothiazole-3-carbonyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-(1,2-benzothiazole-3-carbonyl)piperazine-1-carboxamide
PubChem CID50805019
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC NameN-(1-adamantyl)-4-(1,2-benzothiazole-3-carbonyl)piperazine-1-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)N1CCN(C(=O)c2nsc3ccccc23)CC1
InChIInChI=1S/C23H28N4O2S/c28-21(20-18-3-1-2-4-19(18)30-25-20)26-5-7-27(8-6-26)22(29)24-23-12-15-9-16(13-23)11-17(10-15)14-23/h1-4,15-17H,5-14H2,(H,24,29)
InChIKeyHYJSNDMRTKWQPT-UHFFFAOYSA-N
XLogP3.73
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-(1,2-benzothiazole-3-carbonyl)piperazine-1-carboxamide?
The IUPAC name of N-(1-adamantyl)-4-(1,2-benzothiazole-3-carbonyl)piperazine-1-carboxamide (CID 50805019) is N-(1-adamantyl)-4-(1,2-benzothiazole-3-carbonyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-4-(1,2-benzothiazole-3-carbonyl)piperazine-1-carboxamide?
The canonical SMILES for N-(1-adamantyl)-4-(1,2-benzothiazole-3-carbonyl)piperazine-1-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)N1CCN(C(=O)c2nsc3ccccc23)CC1.
What is the InChIKey of N-(1-adamantyl)-4-(1,2-benzothiazole-3-carbonyl)piperazine-1-carboxamide?
The InChIKey is HYJSNDMRTKWQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c28-21(20-18-3-1-2-4-19(18)30-25-20)26-5-7-27(8-6-26)22(29)24-23-12-15-9-16(13-23)11-17(10-15)14-23/h1-4,15-17H,5-14H2,(H,24,29).
What are the key properties of N-(1-adamantyl)-4-(1,2-benzothiazole-3-carbonyl)piperazine-1-carboxamide?
N-(1-adamantyl)-4-(1,2-benzothiazole-3-carbonyl)piperazine-1-carboxamide has a molecular weight of 424.57 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-(1,2-benzothiazole-3-carbonyl)piperazine-1-carboxamide is sourced from PubChem (CID 50805019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).