2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide

C21H31N3OS — CID 8680278

IUPAC2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide
SMILESCC(C)CC[C@H](C)NC(=O)CN1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C21H31N3OS/c1-15(2)10-11-16(3)22-20(25)14-24-12-6-7-17(13-24)21-23-18-8-4-5-9-19(18)26-21/h4-5,8-9,15-17H,6-7,10-14H2,1-3H3,(H,22,25)/t16-,17-/m0/s1
InChIKeyASRXTMIKFSVZAP-IRXDYDNUSA-N
MW373.57 g/mol
LogP4.42
Rot. Bonds7

About 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide

2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide (PubChem CID 8680278) has the molecular formula C21H31N3OS and a molecular weight of 373.57 g/mol. Its IUPAC name is 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide.

Molecular Properties

Compound Name2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide
PubChem CID8680278
Molecular FormulaC21H31N3OS
Molecular Weight373.57 g/mol
Exact Mass373.22
IUPAC Name2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide
SMILESCC(C)CC[C@H](C)NC(=O)CN1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C21H31N3OS/c1-15(2)10-11-16(3)22-20(25)14-24-12-6-7-17(13-24)21-23-18-8-4-5-9-19(18)26-21/h4-5,8-9,15-17H,6-7,10-14H2,1-3H3,(H,22,25)/t16-,17-/m0/s1
InChIKeyASRXTMIKFSVZAP-IRXDYDNUSA-N
XLogP4.42
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.57
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-methylbutyl)acetamide
CID 9389521
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(ethylcarbamoyl)acetamide
CID 9388195
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-benzylacetamide
CID 9388960
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 9388707
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 9389557
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 9377874
N-(4-acetylphenyl)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide
CID 9389184
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 8679950
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 9388719
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 9389196
2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-phenoxyethyl)acetamide
CID 17437438
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-ethylpent-1-yn-3-yl)acetamide
CID 8680312

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide?
The IUPAC name of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide (CID 8680278) is 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide.
What is the SMILES notation for 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide?
The canonical SMILES for 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide is CC(C)CC[C@H](C)NC(=O)CN1CCC[C@H](c2nc3ccccc3s2)C1.
What is the InChIKey of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide?
The InChIKey is ASRXTMIKFSVZAP-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H31N3OS/c1-15(2)10-11-16(3)22-20(25)14-24-12-6-7-17(13-24)21-23-18-8-4-5-9-19(18)26-21/h4-5,8-9,15-17H,6-7,10-14H2,1-3H3,(H,22,25)/t16-,17-/m0/s1.
What are the key properties of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide?
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide has a molecular weight of 373.57 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide is sourced from PubChem (CID 8680278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).