N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide

C18H23N3OS — CID 98785876

IUPACN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
SMILESO=C(C[C@H]1C[C@H]2CC[C@H]1C2)NCCNc1nc2ccccc2s1
InChIInChI=1S/C18H23N3OS/c22-17(11-14-10-12-5-6-13(14)9-12)19-7-8-20-18-21-15-3-1-2-4-16(15)23-18/h1-4,12-14H,5-11H2,(H,19,22)(H,20,21)/t12-,13-,14+/m0/s1
InChIKeyPOXJSDBBKDSJOS-MELADBBJSA-N
MW329.47 g/mol
LogP3.65
Rot. Bonds6

About N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide

N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide (PubChem CID 98785876) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
PubChem CID98785876
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC NameN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
SMILESO=C(C[C@H]1C[C@H]2CC[C@H]1C2)NCCNc1nc2ccccc2s1
InChIInChI=1S/C18H23N3OS/c22-17(11-14-10-12-5-6-13(14)9-12)19-7-8-20-18-21-15-3-1-2-4-16(15)23-18/h1-4,12-14H,5-11H2,(H,19,22)(H,20,21)/t12-,13-,14+/m0/s1
InChIKeyPOXJSDBBKDSJOS-MELADBBJSA-N
XLogP3.65
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 4815545
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3,3-dimethylbutanamide
CID 47165966
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(methylamino)acetamide
CID 120703645
N-(1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 2836976
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
2-(2-bicyclo[2.2.1]heptanyl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]acetamide
CID 18120767
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 18556971
4-(1,3-benzothiazol-2-yl)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]butanamide
CID 55601271
2-(2-bicyclo[2.2.1]heptanyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)acetamide
CID 60520605
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)acetamide
CID 21175493
N-benzyl-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 7732664

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide (CID 98785876) is N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide is O=C(C[C@H]1C[C@H]2CC[C@H]1C2)NCCNc1nc2ccccc2s1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide?
The InChIKey is POXJSDBBKDSJOS-MELADBBJSA-N. The full InChI is InChI=1S/C18H23N3OS/c22-17(11-14-10-12-5-6-13(14)9-12)19-7-8-20-18-21-15-3-1-2-4-16(15)23-18/h1-4,12-14H,5-11H2,(H,19,22)(H,20,21)/t12-,13-,14+/m0/s1.
What are the key properties of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide?
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide has a molecular weight of 329.47 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide is sourced from PubChem (CID 98785876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).