1-(azepan-1-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethanone

C20H28N3OS+ — CID 7435572

IUPAC1-(azepan-1-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethanone
SMILESO=C(C[NH+]1CCC(c2nc3ccccc3s2)CC1)N1CCCCCC1
InChIInChI=1S/C20H27N3OS/c24-19(23-11-5-1-2-6-12-23)15-22-13-9-16(10-14-22)20-21-17-7-3-4-8-18(17)25-20/h3-4,7-8,16H,1-2,5-6,9-15H2/p+1
InChIKeyKMUSLVKVGCXSMS-UHFFFAOYSA-O
MW358.53 g/mol
LogP2.46
Rot. Bonds3

About 1-(azepan-1-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethanone

1-(azepan-1-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethanone (PubChem CID 7435572) has the molecular formula C20H28N3OS+ and a molecular weight of 358.53 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethanone
PubChem CID7435572
Molecular FormulaC20H28N3OS+
Molecular Weight358.53 g/mol
Exact Mass358.19
IUPAC Name1-(azepan-1-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethanone
SMILESO=C(C[NH+]1CCC(c2nc3ccccc3s2)CC1)N1CCCCCC1
InChIInChI=1S/C20H27N3OS/c24-19(23-11-5-1-2-6-12-23)15-22-13-9-16(10-14-22)20-21-17-7-3-4-8-18(17)25-20/h3-4,7-8,16H,1-2,5-6,9-15H2/p+1
InChIKeyKMUSLVKVGCXSMS-UHFFFAOYSA-O
XLogP2.46
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(azepan-1-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethanone with MolForge

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Related Compounds

2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-piperidin-1-ylethanone
CID 9135312
ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8544871
ethyl (3S)-1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8560490
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 8651455
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 9337431
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-piperidin-1-ylethanone
CID 9135313
1-(azepan-1-yl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 8893521
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-tert-butylacetamide
CID 7435606
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 9135130
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 78790074
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,6-difluorophenyl)acetamide
CID 9438364
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethanone (CID 7435572) is 1-(azepan-1-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethanone is O=C(C[NH+]1CCC(c2nc3ccccc3s2)CC1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethanone?
The InChIKey is KMUSLVKVGCXSMS-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H27N3OS/c24-19(23-11-5-1-2-6-12-23)15-22-13-9-16(10-14-22)20-21-17-7-3-4-8-18(17)25-20/h3-4,7-8,16H,1-2,5-6,9-15H2/p+1.
What are the key properties of 1-(azepan-1-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethanone?
1-(azepan-1-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethanone has a molecular weight of 358.53 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethanone is sourced from PubChem (CID 7435572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).