[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone

C22H21N3O2S — CID 51897904

IUPAC[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone
SMILESO=C(c1nc2ccccc2s1)N1CCN(C(=O)[C@@H]2C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C22H21N3O2S/c26-21(17-14-16(17)15-6-2-1-3-7-15)24-10-12-25(13-11-24)22(27)20-23-18-8-4-5-9-19(18)28-20/h1-9,16-17H,10-14H2/t16-,17+/m0/s1
InChIKeyRUPWZAMHTWBRQD-DLBZAZTESA-N
MW391.50 g/mol
LogP3.38
Rot. Bonds3

About [4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone

[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone (PubChem CID 51897904) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is [4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone
PubChem CID51897904
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone
SMILESO=C(c1nc2ccccc2s1)N1CCN(C(=O)[C@@H]2C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C22H21N3O2S/c26-21(17-14-16(17)15-6-2-1-3-7-15)24-10-12-25(13-11-24)22(27)20-23-18-8-4-5-9-19(18)28-20/h1-9,16-17H,10-14H2/t16-,17+/m0/s1
InChIKeyRUPWZAMHTWBRQD-DLBZAZTESA-N
XLogP3.38
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[(1R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 138391544
1-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one
CID 100816307
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(4-fluorophenyl)cyclopropyl]methanone
CID 51291780
[4-(2,1,3-benzothiadiazole-5-carbonyl)piperazin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone
CID 51894502
1,3-benzothiazol-2-yl-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]methanone
CID 126855118
1-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-2-phenoxyethanone
CID 100816308
[4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone
CID 93486177
1,3-benzothiazol-2-yl-[4-(1,3-oxazol-2-yl)piperidin-1-yl]methanone
CID 126857975
1,3-benzothiazol-2-yl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]methanone
CID 91818932
1,3-benzothiazol-2-yl-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 121105796
[(1S,2S)-2-phenylcyclopropyl]-piperazin-1-ylmethanone
CID 51893718
[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone
CID 51896830

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone?
The IUPAC name of [4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone (CID 51897904) is [4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone.
What is the SMILES notation for [4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone?
The canonical SMILES for [4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone is O=C(c1nc2ccccc2s1)N1CCN(C(=O)[C@@H]2C[C@H]2c2ccccc2)CC1.
What is the InChIKey of [4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone?
The InChIKey is RUPWZAMHTWBRQD-DLBZAZTESA-N. The full InChI is InChI=1S/C22H21N3O2S/c26-21(17-14-16(17)15-6-2-1-3-7-15)24-10-12-25(13-11-24)22(27)20-23-18-8-4-5-9-19(18)28-20/h1-9,16-17H,10-14H2/t16-,17+/m0/s1.
What are the key properties of [4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone?
[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone has a molecular weight of 391.50 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone is sourced from PubChem (CID 51897904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).