[4-(2,1,3-benzothiadiazole-5-carbonyl)piperazin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone

C21H20N4O2S — CID 51894502

IUPAC[4-(2,1,3-benzothiadiazole-5-carbonyl)piperazin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone
SMILESO=C(c1ccc2nsnc2c1)N1CCN(C(=O)[C@H]2C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C21H20N4O2S/c26-20(15-6-7-18-19(12-15)23-28-22-18)24-8-10-25(11-9-24)21(27)17-13-16(17)14-4-2-1-3-5-14/h1-7,12,16-17H,8-11,13H2/t16-,17+/m1/s1
InChIKeyCJGAWCKZNOJIGA-SJORKVTESA-N
MW392.48 g/mol
LogP2.78
Rot. Bonds3

About [4-(2,1,3-benzothiadiazole-5-carbonyl)piperazin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone

[4-(2,1,3-benzothiadiazole-5-carbonyl)piperazin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone (PubChem CID 51894502) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is [4-(2,1,3-benzothiadiazole-5-carbonyl)piperazin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone.

Molecular Properties

Compound Name[4-(2,1,3-benzothiadiazole-5-carbonyl)piperazin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone
PubChem CID51894502
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name[4-(2,1,3-benzothiadiazole-5-carbonyl)piperazin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone
SMILESO=C(c1ccc2nsnc2c1)N1CCN(C(=O)[C@H]2C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C21H20N4O2S/c26-20(15-6-7-18-19(12-15)23-28-22-18)24-8-10-25(11-9-24)21(27)17-13-16(17)14-4-2-1-3-5-14/h1-7,12,16-17H,8-11,13H2/t16-,17+/m1/s1
InChIKeyCJGAWCKZNOJIGA-SJORKVTESA-N
XLogP2.78
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(1,3-benzothiazole-6-carbonyl)piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone
CID 93486177
N-[4-[4-[(1S,2R)-2-phenylcyclopropanecarbonyl]piperazine-1-carbonyl]phenyl]acetamide
CID 51896804
2,1,3-benzothiadiazol-5-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 72720368
[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone
CID 51897904
[4-[4-(imidazol-1-ylmethyl)benzoyl]piperazin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone
CID 51897007
[(3R)-3-(benzenesulfonyl)pyrrolidin-1-yl]-(2,1,3-benzothiadiazol-5-yl)methanone
CID 129373846
[(1S,2S)-2-phenylcyclopropyl]-piperazin-1-ylmethanone
CID 51893718
[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone
CID 51896827
[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone
CID 51896830
2-[4-(2,1,3-benzothiadiazole-5-carbonyl)piperazin-1-yl]-1-(furan-2-yl)ethanone;oxalic acid
CID 71780710
(1-benzoyl-4-phenylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone
CID 42680169
2,1,3-benzothiadiazol-5-yl-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methanone
CID 131702364

Frequently Asked Questions

What is the IUPAC name of [4-(2,1,3-benzothiadiazole-5-carbonyl)piperazin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone?
The IUPAC name of [4-(2,1,3-benzothiadiazole-5-carbonyl)piperazin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone (CID 51894502) is [4-(2,1,3-benzothiadiazole-5-carbonyl)piperazin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone.
What is the SMILES notation for [4-(2,1,3-benzothiadiazole-5-carbonyl)piperazin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone?
The canonical SMILES for [4-(2,1,3-benzothiadiazole-5-carbonyl)piperazin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone is O=C(c1ccc2nsnc2c1)N1CCN(C(=O)[C@H]2C[C@@H]2c2ccccc2)CC1.
What is the InChIKey of [4-(2,1,3-benzothiadiazole-5-carbonyl)piperazin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone?
The InChIKey is CJGAWCKZNOJIGA-SJORKVTESA-N. The full InChI is InChI=1S/C21H20N4O2S/c26-20(15-6-7-18-19(12-15)23-28-22-18)24-8-10-25(11-9-24)21(27)17-13-16(17)14-4-2-1-3-5-14/h1-7,12,16-17H,8-11,13H2/t16-,17+/m1/s1.
What are the key properties of [4-(2,1,3-benzothiadiazole-5-carbonyl)piperazin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone?
[4-(2,1,3-benzothiadiazole-5-carbonyl)piperazin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone has a molecular weight of 392.48 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,1,3-benzothiadiazole-5-carbonyl)piperazin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone is sourced from PubChem (CID 51894502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).