2-acetamido-N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,3-benzothiazole-6-carboxamide

C18H19N3O2S — CID 98205812

IUPAC2-acetamido-N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,3-benzothiazole-6-carboxamide
SMILESCC(=O)Nc1nc2ccc(C(=O)NC[C@@H]3C[C@H]4C=C[C@H]3C4)cc2s1
InChIInChI=1S/C18H19N3O2S/c1-10(22)20-18-21-15-5-4-13(8-16(15)24-18)17(23)19-9-14-7-11-2-3-12(14)6-11/h2-5,8,11-12,14H,6-7,9H2,1H3,(H,19,23)(H,20,21,22)/t11-,12-,14-/m0/s1
InChIKeyPPBJXDHUMXPBFE-OBJOEFQTSA-N
MW341.44 g/mol
LogP3.20
Rot. Bonds4

About 2-acetamido-N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,3-benzothiazole-6-carboxamide

2-acetamido-N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 98205812) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 2-acetamido-N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-acetamido-N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,3-benzothiazole-6-carboxamide
PubChem CID98205812
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name2-acetamido-N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,3-benzothiazole-6-carboxamide
SMILESCC(=O)Nc1nc2ccc(C(=O)NC[C@@H]3C[C@H]4C=C[C@H]3C4)cc2s1
InChIInChI=1S/C18H19N3O2S/c1-10(22)20-18-21-15-5-4-13(8-16(15)24-18)17(23)19-9-14-7-11-2-3-12(14)6-11/h2-5,8,11-12,14H,6-7,9H2,1H3,(H,19,23)(H,20,21,22)/t11-,12-,14-/m0/s1
InChIKeyPPBJXDHUMXPBFE-OBJOEFQTSA-N
XLogP3.20
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-acetamido-1,3-benzothiazole-6-carboxamide
CID 816956
N-[[(2R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]acetamide
CID 130645148
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-methyl-1,3-benzothiazol-6-amine
CID 43780745
propan-2-yl 2-acetamido-1,3-benzothiazole-6-carboxylate
CID 15103757
N-(2-chloro-6-methylphenyl)-2-[[(1R,2R)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide
CID 101339646
(1S,2R,4R)-N-[6-(propan-2-ylsulfamoyl)-1,3-benzothiazol-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 7150391
(1R,2S,4S)-N-[6-(propan-2-ylsulfamoyl)-1,3-benzothiazol-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98150599
N-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-methoxyphenyl)thiadiazole-5-carboxamide
CID 51721595
N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-methoxyphenyl)thiadiazole-5-carboxamide
CID 99794690
N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(2-propan-2-yltetrazol-5-yl)benzamide
CID 98886141
N-(2-acetamidoethyl)-2-amino-1,3-benzothiazole-6-carboxamide
CID 60636547
2-acetamido-N-methyl-1,3-benzothiazole-6-carboxamide;2-acetamido-N-methyl-1,3-oxazole-5-carboxamide;methoxymethane;bis(N-methylacetamide);N-methylmethanamine
CID 159024026

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-acetamido-N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,3-benzothiazole-6-carboxamide (CID 98205812) is 2-acetamido-N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-acetamido-N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-acetamido-N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,3-benzothiazole-6-carboxamide is CC(=O)Nc1nc2ccc(C(=O)NC[C@@H]3C[C@H]4C=C[C@H]3C4)cc2s1.
What is the InChIKey of 2-acetamido-N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is PPBJXDHUMXPBFE-OBJOEFQTSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-10(22)20-18-21-15-5-4-13(8-16(15)24-18)17(23)19-9-14-7-11-2-3-12(14)6-11/h2-5,8,11-12,14H,6-7,9H2,1H3,(H,19,23)(H,20,21,22)/t11-,12-,14-/m0/s1.
What are the key properties of 2-acetamido-N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,3-benzothiazole-6-carboxamide?
2-acetamido-N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 341.44 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 98205812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).