[4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone

C22H21N3O2S — CID 93486177

IUPAC[4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone
SMILESO=C(c1ccc2ncsc2c1)N1CCN(C(=O)[C@H]2C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C22H21N3O2S/c26-21(16-6-7-19-20(12-16)28-14-23-19)24-8-10-25(11-9-24)22(27)18-13-17(18)15-4-2-1-3-5-15/h1-7,12,14,17-18H,8-11,13H2/t17-,18-/m0/s1
InChIKeyCXXICWDAFHNKMQ-ROUUACIJSA-N
MW391.50 g/mol
LogP3.38
Rot. Bonds3

About [4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone

[4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone (PubChem CID 93486177) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is [4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone
PubChem CID93486177
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name[4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone
SMILESO=C(c1ccc2ncsc2c1)N1CCN(C(=O)[C@H]2C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C22H21N3O2S/c26-21(16-6-7-19-20(12-16)28-14-23-19)24-8-10-25(11-9-24)22(27)18-13-17(18)15-4-2-1-3-5-15/h1-7,12,14,17-18H,8-11,13H2/t17-,18-/m0/s1
InChIKeyCXXICWDAFHNKMQ-ROUUACIJSA-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

[4-(2,1,3-benzothiadiazole-5-carbonyl)piperazin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone
CID 51894502
1,3-benzothiazol-6-yl-(4-phenylpiperazin-1-yl)methanone
CID 2496275
(4-benzhydrylpiperazin-1-yl)-(1,3-benzothiazol-6-yl)methanone
CID 9337184
(4S,5R)-3-[1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 74224687
1,3-benzothiazol-6-yl-[4-(methylamino)piperidin-1-yl]methanone
CID 119562736
[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone
CID 51897904
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl(1,3-benzothiazol-6-yl)methanone
CID 121184075
1-(1,3-benzothiazole-6-carbonyl)-4-methylpiperidine-4-carboxylic acid
CID 63123521
N-[4-[4-[(1S,2R)-2-phenylcyclopropanecarbonyl]piperazine-1-carbonyl]phenyl]acetamide
CID 51896804
1,3-benzothiazol-6-yl-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 7096348
(3R)-1-(1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylic acid
CID 81118458
methyl 1-(1,3-benzothiazole-6-carbonyl)piperidine-4-carboxylate
CID 43404805

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone?
The IUPAC name of [4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone (CID 93486177) is [4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone.
What is the SMILES notation for [4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone?
The canonical SMILES for [4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone is O=C(c1ccc2ncsc2c1)N1CCN(C(=O)[C@H]2C[C@H]2c2ccccc2)CC1.
What is the InChIKey of [4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone?
The InChIKey is CXXICWDAFHNKMQ-ROUUACIJSA-N. The full InChI is InChI=1S/C22H21N3O2S/c26-21(16-6-7-19-20(12-16)28-14-23-19)24-8-10-25(11-9-24)22(27)18-13-17(18)15-4-2-1-3-5-15/h1-7,12,14,17-18H,8-11,13H2/t17-,18-/m0/s1.
What are the key properties of [4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone?
[4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]-[(1S,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-6-carbonyl)piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone is sourced from PubChem (CID 93486177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).