2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]acetamide;hydrochloride

C23H26ClN3OS — CID 119684950

IUPAC2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]acetamide;hydrochloride
SMILESCl.O=C(CC1CC2CCC(C1)N2)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C23H25N3OS.ClH/c27-22(13-16-11-18-9-10-19(12-16)24-18)25-17-7-5-15(6-8-17)14-23-26-20-3-1-2-4-21(20)28-23;/h1-8,16,18-19,24H,9-14H2,(H,25,27);1H
InChIKeyBRVASRJYAJNGSQ-UHFFFAOYSA-N
MW428.00 g/mol
LogP5.17
Rot. Bonds5

About 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]acetamide;hydrochloride

2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]acetamide;hydrochloride (PubChem CID 119684950) has the molecular formula C23H26ClN3OS and a molecular weight of 428.00 g/mol. Its IUPAC name is 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]acetamide;hydrochloride
PubChem CID119684950
Molecular FormulaC23H26ClN3OS
Molecular Weight428.00 g/mol
Exact Mass427.15
IUPAC Name2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]acetamide;hydrochloride
SMILESCl.O=C(CC1CC2CCC(C1)N2)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C23H25N3OS.ClH/c27-22(13-16-11-18-9-10-19(12-16)24-18)25-17-7-5-15(6-8-17)14-23-26-20-3-1-2-4-21(20)28-23;/h1-8,16,18-19,24H,9-14H2,(H,25,27);1H
InChIKeyBRVASRJYAJNGSQ-UHFFFAOYSA-N
XLogP5.17
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.00
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(2-oxopiperidin-1-yl)acetamide
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N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-5-(carbamoylamino)pentanamide
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2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide
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4-amino-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-methoxybutanamide
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N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-methoxyphenyl)propanamide
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2-amino-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-methylpentanamide;hydrochloride
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(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide
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Frequently Asked Questions

What is the IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]acetamide;hydrochloride?
The IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]acetamide;hydrochloride (CID 119684950) is 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]acetamide;hydrochloride.
What is the SMILES notation for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]acetamide;hydrochloride?
The canonical SMILES for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]acetamide;hydrochloride is Cl.O=C(CC1CC2CCC(C1)N2)Nc1ccc(Cc2nc3ccccc3s2)cc1.
What is the InChIKey of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]acetamide;hydrochloride?
The InChIKey is BRVASRJYAJNGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3OS.ClH/c27-22(13-16-11-18-9-10-19(12-16)24-18)25-17-7-5-15(6-8-17)14-23-26-20-3-1-2-4-21(20)28-23;/h1-8,16,18-19,24H,9-14H2,(H,25,27);1H.
What are the key properties of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]acetamide;hydrochloride?
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]acetamide;hydrochloride has a molecular weight of 428.00 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]acetamide;hydrochloride is sourced from PubChem (CID 119684950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).