[(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone

C21H24N4OS2 — CID 30906845

IUPAC[(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
SMILESO=C([C@H]1CCCC[C@H]1c1nc2ccccc2s1)N1CCN(c2nccs2)CC1
InChIInChI=1S/C21H24N4OS2/c26-20(24-10-12-25(13-11-24)21-22-9-14-27-21)16-6-2-1-5-15(16)19-23-17-7-3-4-8-18(17)28-19/h3-4,7-9,14-16H,1-2,5-6,10-13H2/t15-,16+/m1/s1
InChIKeyIDFCMIVKGHRNEY-CVEARBPZSA-N
MW412.58 g/mol
LogP4.38
Rot. Bonds3

About [(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone

[(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 30906845) has the molecular formula C21H24N4OS2 and a molecular weight of 412.58 g/mol. Its IUPAC name is [(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
PubChem CID30906845
Molecular FormulaC21H24N4OS2
Molecular Weight412.58 g/mol
Exact Mass412.14
IUPAC Name[(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
SMILESO=C([C@H]1CCCC[C@H]1c1nc2ccccc2s1)N1CCN(c2nccs2)CC1
InChIInChI=1S/C21H24N4OS2/c26-20(24-10-12-25(13-11-24)21-22-9-14-27-21)16-6-2-1-5-15(16)19-23-17-7-3-4-8-18(17)28-19/h3-4,7-9,14-16H,1-2,5-6,10-13H2/t15-,16+/m1/s1
InChIKeyIDFCMIVKGHRNEY-CVEARBPZSA-N
XLogP4.38
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 47023195
[(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 41183009
[2-(1,3-benzothiazol-2-yl)cyclohexyl]-morpholin-4-ylmethanone
CID 47007759
[2-(1,3-benzothiazol-2-yl)cyclohexyl]-(4-methylpiperidin-1-yl)methanone
CID 24659727
[2-(1,3-benzothiazol-2-yl)cyclohexyl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 24672040
(2-phenylcyclopropyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 56819702
[(1S,2R)-2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 30778029
cyclopropyl-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 53498835
5-(1,3-benzothiazol-2-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]pentan-1-one
CID 34441872
[(1S,2R)-2-(furan-2-yl)cyclopropyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 95147947
[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 46808360
[(3R,4S)-4-hydroxy-1-methylpiperidin-3-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 163311834

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of [(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone (CID 30906845) is [(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for [(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone is O=C([C@H]1CCCC[C@H]1c1nc2ccccc2s1)N1CCN(c2nccs2)CC1.
What is the InChIKey of [(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is IDFCMIVKGHRNEY-CVEARBPZSA-N. The full InChI is InChI=1S/C21H24N4OS2/c26-20(24-10-12-25(13-11-24)21-22-9-14-27-21)16-6-2-1-5-15(16)19-23-17-7-3-4-8-18(17)28-19/h3-4,7-9,14-16H,1-2,5-6,10-13H2/t15-,16+/m1/s1.
What are the key properties of [(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone?
[(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 412.58 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 30906845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).