2-(2,1,3-benzothiadiazol-4-ylsulfonyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one

C28H35N7O4S2 — CID 156611654

IUPAC2-(2,1,3-benzothiadiazol-4-ylsulfonyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESO=C1NCCCCCCN(S(=O)(=O)c2cccc3nsnc23)C2CC(C(=O)N3CCN(c4ccccn4)CC3)CC12
InChIInChI=1S/C28H35N7O4S2/c36-27-21-18-20(28(37)34-16-14-33(15-17-34)25-10-3-5-11-29-25)19-23(21)35(13-6-2-1-4-12-30-27)41(38,39)24-9-7-8-22-26(24)32-40-31-22/h3,5,7-11,20-21,23H,1-2,4,6,12-19H2,(H,30,36)
InChIKeyVRYLCDBGBVGDSA-UHFFFAOYSA-N
MW597.77 g/mol
LogP2.51
Rot. Bonds4

About 2-(2,1,3-benzothiadiazol-4-ylsulfonyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one

2-(2,1,3-benzothiadiazol-4-ylsulfonyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 156611654) has the molecular formula C28H35N7O4S2 and a molecular weight of 597.77 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-4-ylsulfonyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-4-ylsulfonyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
PubChem CID156611654
Molecular FormulaC28H35N7O4S2
Molecular Weight597.77 g/mol
Exact Mass597.22
IUPAC Name2-(2,1,3-benzothiadiazol-4-ylsulfonyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESO=C1NCCCCCCN(S(=O)(=O)c2cccc3nsnc23)C2CC(C(=O)N3CCN(c4ccccn4)CC3)CC12
InChIInChI=1S/C28H35N7O4S2/c36-27-21-18-20(28(37)34-16-14-33(15-17-34)25-10-3-5-11-29-25)19-23(21)35(13-6-2-1-4-12-30-27)41(38,39)24-9-7-8-22-26(24)32-40-31-22/h3,5,7-11,20-21,23H,1-2,4,6,12-19H2,(H,30,36)
InChIKeyVRYLCDBGBVGDSA-UHFFFAOYSA-N
XLogP2.51
TPSA128.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.77
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-(2,1,3-benzothiadiazol-4-ylsulfonyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one with MolForge

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Related Compounds

(1S,11R,13R)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199186
(1S,11R,13R)-2-(5-methylthiophene-2-carbonyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199178
2-(4-phenylbutanoyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156611619
azepan-1-yl-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]methanone
CID 20853463
(1S,11R,13R)-N-[(4-methylphenyl)methyl]-10-oxo-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
CID 110199202
N-(2-ethoxyphenyl)-10-oxo-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
CID 156611638
(4-pyridin-2-ylpiperazin-1-yl)-(1-quinolin-8-ylsulfonylpiperidin-4-yl)methanone
CID 3239277
2,1,3-benzothiadiazol-4-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 42554843
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-(4-benzylpiperazin-1-yl)methanone
CID 20862264
ethyl 4-[(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 92665080
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cycloheptylpiperidine-4-carboxamide
CID 15994367
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 20853465

Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-4-ylsulfonyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of 2-(2,1,3-benzothiadiazol-4-ylsulfonyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one (CID 156611654) is 2-(2,1,3-benzothiadiazol-4-ylsulfonyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-4-ylsulfonyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-4-ylsulfonyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one is O=C1NCCCCCCN(S(=O)(=O)c2cccc3nsnc23)C2CC(C(=O)N3CCN(c4ccccn4)CC3)CC12.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-4-ylsulfonyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is VRYLCDBGBVGDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O4S2/c36-27-21-18-20(28(37)34-16-14-33(15-17-34)25-10-3-5-11-29-25)19-23(21)35(13-6-2-1-4-12-30-27)41(38,39)24-9-7-8-22-26(24)32-40-31-22/h3,5,7-11,20-21,23H,1-2,4,6,12-19H2,(H,30,36).
What are the key properties of 2-(2,1,3-benzothiadiazol-4-ylsulfonyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
2-(2,1,3-benzothiadiazol-4-ylsulfonyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 597.77 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzothiadiazol-4-ylsulfonyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 156611654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).