2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-chloro-4-cyanophenyl)acetamide

C21H19ClN4OS — CID 9377990

IUPAC2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-chloro-4-cyanophenyl)acetamide
SMILESN#Cc1ccc(NC(=O)CN2CCC[C@H](c3nc4ccccc4s3)C2)cc1Cl
InChIInChI=1S/C21H19ClN4OS/c22-17-10-16(8-7-14(17)11-23)24-20(27)13-26-9-3-4-15(12-26)21-25-18-5-1-2-6-19(18)28-21/h1-2,5-8,10,15H,3-4,9,12-13H2,(H,24,27)/t15-/m0/s1
InChIKeyKHBYQCGQAJBUKO-HNNXBMFYSA-N
MW410.93 g/mol
LogP4.64
Rot. Bonds4

About 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-chloro-4-cyanophenyl)acetamide

2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-chloro-4-cyanophenyl)acetamide (PubChem CID 9377990) has the molecular formula C21H19ClN4OS and a molecular weight of 410.93 g/mol. Its IUPAC name is 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-chloro-4-cyanophenyl)acetamide.

Molecular Properties

Compound Name2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-chloro-4-cyanophenyl)acetamide
PubChem CID9377990
Molecular FormulaC21H19ClN4OS
Molecular Weight410.93 g/mol
Exact Mass410.10
IUPAC Name2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-chloro-4-cyanophenyl)acetamide
SMILESN#Cc1ccc(NC(=O)CN2CCC[C@H](c3nc4ccccc4s3)C2)cc1Cl
InChIInChI=1S/C21H19ClN4OS/c22-17-10-16(8-7-14(17)11-23)24-20(27)13-26-9-3-4-15(12-26)21-25-18-5-1-2-6-19(18)28-21/h1-2,5-8,10,15H,3-4,9,12-13H2,(H,24,27)/t15-/m0/s1
InChIKeyKHBYQCGQAJBUKO-HNNXBMFYSA-N
XLogP4.64
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.93
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 9388719
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-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 9389340
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 9389084
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 9389196
3-[[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]amino]-N-ethylbenzamide
CID 8679962
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
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide
CID 17428185
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-ethylpent-1-yn-3-yl)acetamide
CID 8680312
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 9377874
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(ethylcarbamoyl)acetamide
CID 9388195

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-chloro-4-cyanophenyl)acetamide?
The IUPAC name of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-chloro-4-cyanophenyl)acetamide (CID 9377990) is 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-chloro-4-cyanophenyl)acetamide.
What is the SMILES notation for 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-chloro-4-cyanophenyl)acetamide?
The canonical SMILES for 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-chloro-4-cyanophenyl)acetamide is N#Cc1ccc(NC(=O)CN2CCC[C@H](c3nc4ccccc4s3)C2)cc1Cl.
What is the InChIKey of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-chloro-4-cyanophenyl)acetamide?
The InChIKey is KHBYQCGQAJBUKO-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H19ClN4OS/c22-17-10-16(8-7-14(17)11-23)24-20(27)13-26-9-3-4-15(12-26)21-25-18-5-1-2-6-19(18)28-21/h1-2,5-8,10,15H,3-4,9,12-13H2,(H,24,27)/t15-/m0/s1.
What are the key properties of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-chloro-4-cyanophenyl)acetamide?
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-chloro-4-cyanophenyl)acetamide has a molecular weight of 410.93 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-chloro-4-cyanophenyl)acetamide is sourced from PubChem (CID 9377990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).