(1S,11R,13R)-13-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-thiophen-2-ylsulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one

C23H27N5O4S2 — CID 110200726

IUPAC(1S,11R,13R)-13-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-thiophen-2-ylsulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESO=C1NCCCCCCN(S(=O)(=O)c2cccs2)[C@H]2C[C@H](c3nc(-c4cccnc4)no3)C[C@@H]12
InChIInChI=1S/C23H27N5O4S2/c29-22-18-13-17(23-26-21(27-32-23)16-7-5-9-24-15-16)14-19(18)28(11-4-2-1-3-10-25-22)34(30,31)20-8-6-12-33-20/h5-9,12,15,17-19H,1-4,10-11,13-14H2,(H,25,29)/t17-,18-,19+/m1/s1
InChIKeyPMPYTGQEJPGJMR-QRVBRYPASA-N
MW501.63 g/mol
LogP3.44
Rot. Bonds4

About (1S,11R,13R)-13-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-thiophen-2-ylsulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one

(1S,11R,13R)-13-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-thiophen-2-ylsulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 110200726) has the molecular formula C23H27N5O4S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is (1S,11R,13R)-13-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-thiophen-2-ylsulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name(1S,11R,13R)-13-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-thiophen-2-ylsulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
PubChem CID110200726
Molecular FormulaC23H27N5O4S2
Molecular Weight501.63 g/mol
Exact Mass501.15
IUPAC Name(1S,11R,13R)-13-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-thiophen-2-ylsulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESO=C1NCCCCCCN(S(=O)(=O)c2cccs2)[C@H]2C[C@H](c3nc(-c4cccnc4)no3)C[C@@H]12
InChIInChI=1S/C23H27N5O4S2/c29-22-18-13-17(23-26-21(27-32-23)16-7-5-9-24-15-16)14-19(18)28(11-4-2-1-3-10-25-22)34(30,31)20-8-6-12-33-20/h5-9,12,15,17-19H,1-4,10-11,13-14H2,(H,25,29)/t17-,18-,19+/m1/s1
InChIKeyPMPYTGQEJPGJMR-QRVBRYPASA-N
XLogP3.44
TPSA118.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1S,11R,13R)-13-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-thiophen-2-ylsulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one with MolForge

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Related Compounds

2-(3-methoxyphenyl)sulfonyl-13-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156611867
(1S,11R,13R)-2-(cyclobutanecarbonyl)-13-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110200675
(1S,11R,13R)-2-(3-methoxypropanoyl)-13-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110200683
(1S,11R,13R)-2-(2-phenoxyacetyl)-13-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110200692
2-(1-ethylpyrazole-3-carbonyl)-13-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156611844
3-pyridin-4-yl-5-(8-thiophen-2-ylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazole
CID 171148653
(1S,11R,13R)-2-(3-phenylpropanoyl)-13-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110200755
3-phenyl-5-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 92875105
3-pyridin-3-yl-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 94917646
(1S,11R,13R)-13-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110200753
[2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-thiophen-2-ylmethanone
CID 110225360
3-(3-methylphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
CID 42585272

Frequently Asked Questions

What is the IUPAC name of (1S,11R,13R)-13-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-thiophen-2-ylsulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of (1S,11R,13R)-13-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-thiophen-2-ylsulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one (CID 110200726) is (1S,11R,13R)-13-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-thiophen-2-ylsulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for (1S,11R,13R)-13-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-thiophen-2-ylsulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for (1S,11R,13R)-13-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-thiophen-2-ylsulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one is O=C1NCCCCCCN(S(=O)(=O)c2cccs2)[C@H]2C[C@H](c3nc(-c4cccnc4)no3)C[C@@H]12.
What is the InChIKey of (1S,11R,13R)-13-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-thiophen-2-ylsulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is PMPYTGQEJPGJMR-QRVBRYPASA-N. The full InChI is InChI=1S/C23H27N5O4S2/c29-22-18-13-17(23-26-21(27-32-23)16-7-5-9-24-15-16)14-19(18)28(11-4-2-1-3-10-25-22)34(30,31)20-8-6-12-33-20/h5-9,12,15,17-19H,1-4,10-11,13-14H2,(H,25,29)/t17-,18-,19+/m1/s1.
What are the key properties of (1S,11R,13R)-13-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-thiophen-2-ylsulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
(1S,11R,13R)-13-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-thiophen-2-ylsulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 501.63 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R,13R)-13-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-thiophen-2-ylsulfonyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 110200726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).