2-[(2S)-2-(1H-imidazol-2-yl)piperidin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene

C14H15N5O2S2 — CID 99589209

IUPAC2-[(2S)-2-(1H-imidazol-2-yl)piperidin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene
SMILESO=S(=O)(c1cccc2c1N=S=N2)N1CCCC[C@H]1c1ncc[nH]1
InChIInChI=1S/C14H15N5O2S2/c20-23(21,12-6-3-4-10-13(12)18-22-17-10)19-9-2-1-5-11(19)14-15-7-8-16-14/h3-4,6-8,11H,1-2,5,9H2,(H,15,16)/t11-/m0/s1
InChIKeyPNSGKLOGIZDCRS-NSHDSACASA-N
MW349.44 g/mol
LogP3.05
Rot. Bonds3

About 2-[(2S)-2-(1H-imidazol-2-yl)piperidin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene

2-[(2S)-2-(1H-imidazol-2-yl)piperidin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene (PubChem CID 99589209) has the molecular formula C14H15N5O2S2 and a molecular weight of 349.44 g/mol. Its IUPAC name is 2-[(2S)-2-(1H-imidazol-2-yl)piperidin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene.

Molecular Properties

Compound Name2-[(2S)-2-(1H-imidazol-2-yl)piperidin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene
PubChem CID99589209
Molecular FormulaC14H15N5O2S2
Molecular Weight349.44 g/mol
Exact Mass349.07
IUPAC Name2-[(2S)-2-(1H-imidazol-2-yl)piperidin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene
SMILESO=S(=O)(c1cccc2c1N=S=N2)N1CCCC[C@H]1c1ncc[nH]1
InChIInChI=1S/C14H15N5O2S2/c20-23(21,12-6-3-4-10-13(12)18-22-17-10)19-9-2-1-5-11(19)14-15-7-8-16-14/h3-4,6-8,11H,1-2,5,9H2,(H,15,16)/t11-/m0/s1
InChIKeyPNSGKLOGIZDCRS-NSHDSACASA-N
XLogP3.05
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(1H-imidazol-2-yl)piperidin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene?
The IUPAC name of 2-[(2S)-2-(1H-imidazol-2-yl)piperidin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene (CID 99589209) is 2-[(2S)-2-(1H-imidazol-2-yl)piperidin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene.
What is the SMILES notation for 2-[(2S)-2-(1H-imidazol-2-yl)piperidin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene?
The canonical SMILES for 2-[(2S)-2-(1H-imidazol-2-yl)piperidin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene is O=S(=O)(c1cccc2c1N=S=N2)N1CCCC[C@H]1c1ncc[nH]1.
What is the InChIKey of 2-[(2S)-2-(1H-imidazol-2-yl)piperidin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene?
The InChIKey is PNSGKLOGIZDCRS-NSHDSACASA-N. The full InChI is InChI=1S/C14H15N5O2S2/c20-23(21,12-6-3-4-10-13(12)18-22-17-10)19-9-2-1-5-11(19)14-15-7-8-16-14/h3-4,6-8,11H,1-2,5,9H2,(H,15,16)/t11-/m0/s1.
What are the key properties of 2-[(2S)-2-(1H-imidazol-2-yl)piperidin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene?
2-[(2S)-2-(1H-imidazol-2-yl)piperidin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene has a molecular weight of 349.44 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(1H-imidazol-2-yl)piperidin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene is sourced from PubChem (CID 99589209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).