1,3-benzothiazol-2-yl-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone

C21H21N3OS — CID 90566831

IUPAC1,3-benzothiazol-2-yl-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone
SMILESO=C(c1nc2ccccc2s1)N1CCN(C2CC2)CC1c1ccccc1
InChIInChI=1S/C21H21N3OS/c25-21(20-22-17-8-4-5-9-19(17)26-20)24-13-12-23(16-10-11-16)14-18(24)15-6-2-1-3-7-15/h1-9,16,18H,10-14H2
InChIKeyOXJKIHBXVDLFGY-UHFFFAOYSA-N
MW363.49 g/mol
LogP3.96
Rot. Bonds3

About 1,3-benzothiazol-2-yl-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone

1,3-benzothiazol-2-yl-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone (PubChem CID 90566831) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is 1,3-benzothiazol-2-yl-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name1,3-benzothiazol-2-yl-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone
PubChem CID90566831
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC Name1,3-benzothiazol-2-yl-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone
SMILESO=C(c1nc2ccccc2s1)N1CCN(C2CC2)CC1c1ccccc1
InChIInChI=1S/C21H21N3OS/c25-21(20-22-17-8-4-5-9-19(17)26-20)24-13-12-23(16-10-11-16)14-18(24)15-6-2-1-3-7-15/h1-9,16,18H,10-14H2
InChIKeyOXJKIHBXVDLFGY-UHFFFAOYSA-N
XLogP3.96
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,1,3-benzothiadiazol-5-yl-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone
CID 90566856
(1R,5S)-2-(1,3-benzothiazole-2-carbonyl)-7-(cyclopropylmethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one
CID 146118228
(4-cyclopropyl-2-phenylpiperazin-1-yl)-(3-fluorophenyl)methanone
CID 90566717
(4-cyclopropyl-2-phenylpiperazin-1-yl)-(3,5-dimethoxyphenyl)methanone
CID 90566711
1-(4-cyclopropyl-2-phenylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 90566675
(2S)-4-cyclopropyl-N-ethyl-2-phenylpiperazine-1-carboxamide
CID 97040903
cyclopentyl 4-cyclopropyl-2-phenylpiperazine-1-carboxylate
CID 71801336
4-cyclopropyl-N-(3,4-dichlorophenyl)-2-phenylpiperazine-1-carboxamide
CID 90566886
1,3-benzothiazol-2-yl-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 90564620
[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone
CID 51897904
[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(1,3-benzothiazol-2-yl)methanone
CID 97354966
1,3-benzothiazol-2-yl-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone
CID 90617145

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-yl-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone?
The IUPAC name of 1,3-benzothiazol-2-yl-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone (CID 90566831) is 1,3-benzothiazol-2-yl-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for 1,3-benzothiazol-2-yl-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone?
The canonical SMILES for 1,3-benzothiazol-2-yl-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone is O=C(c1nc2ccccc2s1)N1CCN(C2CC2)CC1c1ccccc1.
What is the InChIKey of 1,3-benzothiazol-2-yl-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone?
The InChIKey is OXJKIHBXVDLFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS/c25-21(20-22-17-8-4-5-9-19(17)26-20)24-13-12-23(16-10-11-16)14-18(24)15-6-2-1-3-7-15/h1-9,16,18H,10-14H2.
What are the key properties of 1,3-benzothiazol-2-yl-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone?
1,3-benzothiazol-2-yl-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone has a molecular weight of 363.49 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-yl-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 90566831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).