N-[[(1R,6S)-7-bicyclo[4.1.0]heptanyl]methyl]-3-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrazin-2-amine

C17H24N4O2S — CID 167784012

IUPACN-[[(1R,6S)-7-bicyclo[4.1.0]heptanyl]methyl]-3-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrazin-2-amine
SMILESO=S1(=O)C[C@@H]2C[C@H]1CN2c1nccnc1NCC1[C@H]2CCCC[C@@H]12
InChIInChI=1S/C17H24N4O2S/c22-24(23)10-11-7-12(24)9-21(11)17-16(18-5-6-19-17)20-8-15-13-3-1-2-4-14(13)15/h5-6,11-15H,1-4,7-10H2,(H,18,20)/t11-,12-,13-,14+,15?/m0/s1
InChIKeyLHUHLWPERYQHPV-JZAZDWQXSA-N
MW348.47 g/mol
LogP1.70
Rot. Bonds4

About N-[[(1R,6S)-7-bicyclo[4.1.0]heptanyl]methyl]-3-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrazin-2-amine

N-[[(1R,6S)-7-bicyclo[4.1.0]heptanyl]methyl]-3-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrazin-2-amine (PubChem CID 167784012) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is N-[[(1R,6S)-7-bicyclo[4.1.0]heptanyl]methyl]-3-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrazin-2-amine.

Molecular Properties

Compound NameN-[[(1R,6S)-7-bicyclo[4.1.0]heptanyl]methyl]-3-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrazin-2-amine
PubChem CID167784012
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC NameN-[[(1R,6S)-7-bicyclo[4.1.0]heptanyl]methyl]-3-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrazin-2-amine
SMILESO=S1(=O)C[C@@H]2C[C@H]1CN2c1nccnc1NCC1[C@H]2CCCC[C@@H]12
InChIInChI=1S/C17H24N4O2S/c22-24(23)10-11-7-12(24)9-21(11)17-16(18-5-6-19-17)20-8-15-13-3-1-2-4-14(13)15/h5-6,11-15H,1-4,7-10H2,(H,18,20)/t11-,12-,13-,14+,15?/m0/s1
InChIKeyLHUHLWPERYQHPV-JZAZDWQXSA-N
XLogP1.70
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(1R,6S)-7-bicyclo[4.1.0]heptanyl]methyl]-3-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,6S)-7-bicyclo[4.1.0]heptanyl]methyl]-3-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrazin-2-amine?
The IUPAC name of N-[[(1R,6S)-7-bicyclo[4.1.0]heptanyl]methyl]-3-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrazin-2-amine (CID 167784012) is N-[[(1R,6S)-7-bicyclo[4.1.0]heptanyl]methyl]-3-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrazin-2-amine.
What is the SMILES notation for N-[[(1R,6S)-7-bicyclo[4.1.0]heptanyl]methyl]-3-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrazin-2-amine?
The canonical SMILES for N-[[(1R,6S)-7-bicyclo[4.1.0]heptanyl]methyl]-3-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrazin-2-amine is O=S1(=O)C[C@@H]2C[C@H]1CN2c1nccnc1NCC1[C@H]2CCCC[C@@H]12.
What is the InChIKey of N-[[(1R,6S)-7-bicyclo[4.1.0]heptanyl]methyl]-3-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrazin-2-amine?
The InChIKey is LHUHLWPERYQHPV-JZAZDWQXSA-N. The full InChI is InChI=1S/C17H24N4O2S/c22-24(23)10-11-7-12(24)9-21(11)17-16(18-5-6-19-17)20-8-15-13-3-1-2-4-14(13)15/h5-6,11-15H,1-4,7-10H2,(H,18,20)/t11-,12-,13-,14+,15?/m0/s1.
What are the key properties of N-[[(1R,6S)-7-bicyclo[4.1.0]heptanyl]methyl]-3-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrazin-2-amine?
N-[[(1R,6S)-7-bicyclo[4.1.0]heptanyl]methyl]-3-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrazin-2-amine has a molecular weight of 348.47 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,6S)-7-bicyclo[4.1.0]heptanyl]methyl]-3-[(1S,4S)-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl]pyrazin-2-amine is sourced from PubChem (CID 167784012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).