2,1,3-benzothiadiazol-5-yl-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone

C20H20N4OS — CID 90566856

IUPAC2,1,3-benzothiadiazol-5-yl-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone
SMILESO=C(c1ccc2nsnc2c1)N1CCN(C2CC2)CC1c1ccccc1
InChIInChI=1S/C20H20N4OS/c25-20(15-6-9-17-18(12-15)22-26-21-17)24-11-10-23(16-7-8-16)13-19(24)14-4-2-1-3-5-14/h1-6,9,12,16,19H,7-8,10-11,13H2
InChIKeyHFQJQHJPYIJPKM-UHFFFAOYSA-N
MW364.47 g/mol
LogP3.35
Rot. Bonds3

About 2,1,3-benzothiadiazol-5-yl-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone

2,1,3-benzothiadiazol-5-yl-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone (PubChem CID 90566856) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is 2,1,3-benzothiadiazol-5-yl-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name2,1,3-benzothiadiazol-5-yl-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone
PubChem CID90566856
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC Name2,1,3-benzothiadiazol-5-yl-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone
SMILESO=C(c1ccc2nsnc2c1)N1CCN(C2CC2)CC1c1ccccc1
InChIInChI=1S/C20H20N4OS/c25-20(15-6-9-17-18(12-15)22-26-21-17)24-11-10-23(16-7-8-16)13-19(24)14-4-2-1-3-5-14/h1-6,9,12,16,19H,7-8,10-11,13H2
InChIKeyHFQJQHJPYIJPKM-UHFFFAOYSA-N
XLogP3.35
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3H-benzimidazol-5-yl-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone
CID 90566646
(4-cyclopropyl-2-phenylpiperazin-1-yl)-(3-fluorophenyl)methanone
CID 90566717
(4-cyclopropyl-2-phenylpiperazin-1-yl)-(3,5-dimethoxyphenyl)methanone
CID 90566711
(4-chloro-3-nitrophenyl)-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone
CID 90566740
1,3-benzothiazol-2-yl-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone
CID 90566831
(4-cyclopropyl-2-phenylpiperazin-1-yl)-naphthalen-1-ylmethanone
CID 90566745
(4-methyl-2-phenylpiperazin-1-yl)-phenylmethanone
CID 4069484
[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(2,1,3-benzothiadiazol-5-yl)methanone
CID 98193070
2,1,3-benzothiadiazol-5-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 72720368
2,1,3-benzothiadiazol-5-yl-[4-(3-methoxypyrrolidin-1-yl)piperidin-1-yl]methanone
CID 122160856
[(3R)-3-(benzenesulfonyl)pyrrolidin-1-yl]-(2,1,3-benzothiadiazol-5-yl)methanone
CID 129373846
(2S)-4-cyclopropyl-N-ethyl-2-phenylpiperazine-1-carboxamide
CID 97040903

Frequently Asked Questions

What is the IUPAC name of 2,1,3-benzothiadiazol-5-yl-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone?
The IUPAC name of 2,1,3-benzothiadiazol-5-yl-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone (CID 90566856) is 2,1,3-benzothiadiazol-5-yl-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for 2,1,3-benzothiadiazol-5-yl-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone?
The canonical SMILES for 2,1,3-benzothiadiazol-5-yl-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone is O=C(c1ccc2nsnc2c1)N1CCN(C2CC2)CC1c1ccccc1.
What is the InChIKey of 2,1,3-benzothiadiazol-5-yl-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone?
The InChIKey is HFQJQHJPYIJPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS/c25-20(15-6-9-17-18(12-15)22-26-21-17)24-11-10-23(16-7-8-16)13-19(24)14-4-2-1-3-5-14/h1-6,9,12,16,19H,7-8,10-11,13H2.
What are the key properties of 2,1,3-benzothiadiazol-5-yl-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone?
2,1,3-benzothiadiazol-5-yl-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone has a molecular weight of 364.47 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1,3-benzothiadiazol-5-yl-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 90566856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).