N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluoro-4-piperidin-1-ylbenzamide

C31H37FN6O2S — CID 166463273

IUPACN-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluoro-4-piperidin-1-ylbenzamide
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)c5ccc(N6CCCCC6)c(F)c5)c4)cn3)CC2)[C@@H]1N
InChIInChI=1S/C31H37FN6O2S/c1-21-29(33)31(20-40-21)10-14-38(15-11-31)27-18-35-28(19-34-27)41-24-7-5-6-23(17-24)36-30(39)22-8-9-26(25(32)16-22)37-12-3-2-4-13-37/h5-9,16-19,21,29H,2-4,10-15,20,33H2,1H3,(H,36,39)/t21-,29+/m0/s1
InChIKeyHCPQTHXBMLHXBG-KCWXNJEJSA-N
MW576.74 g/mol
LogP5.34
Rot. Bonds6

About N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluoro-4-piperidin-1-ylbenzamide

N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluoro-4-piperidin-1-ylbenzamide (PubChem CID 166463273) has the molecular formula C31H37FN6O2S and a molecular weight of 576.74 g/mol. Its IUPAC name is N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluoro-4-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluoro-4-piperidin-1-ylbenzamide
PubChem CID166463273
Molecular FormulaC31H37FN6O2S
Molecular Weight576.74 g/mol
Exact Mass576.27
IUPAC NameN-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluoro-4-piperidin-1-ylbenzamide
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)c5ccc(N6CCCCC6)c(F)c5)c4)cn3)CC2)[C@@H]1N
InChIInChI=1S/C31H37FN6O2S/c1-21-29(33)31(20-40-21)10-14-38(15-11-31)27-18-35-28(19-34-27)41-24-7-5-6-23(17-24)36-30(39)22-8-9-26(25(32)16-22)37-12-3-2-4-13-37/h5-9,16-19,21,29H,2-4,10-15,20,33H2,1H3,(H,36,39)/t21-,29+/m0/s1
InChIKeyHCPQTHXBMLHXBG-KCWXNJEJSA-N
XLogP5.34
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.74
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluoro-4-piperidin-1-ylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluoro-4-piperidin-1-ylbenzamide?
The IUPAC name of N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluoro-4-piperidin-1-ylbenzamide (CID 166463273) is N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluoro-4-piperidin-1-ylbenzamide.
What is the SMILES notation for N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluoro-4-piperidin-1-ylbenzamide?
The canonical SMILES for N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluoro-4-piperidin-1-ylbenzamide is C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)c5ccc(N6CCCCC6)c(F)c5)c4)cn3)CC2)[C@@H]1N.
What is the InChIKey of N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluoro-4-piperidin-1-ylbenzamide?
The InChIKey is HCPQTHXBMLHXBG-KCWXNJEJSA-N. The full InChI is InChI=1S/C31H37FN6O2S/c1-21-29(33)31(20-40-21)10-14-38(15-11-31)27-18-35-28(19-34-27)41-24-7-5-6-23(17-24)36-30(39)22-8-9-26(25(32)16-22)37-12-3-2-4-13-37/h5-9,16-19,21,29H,2-4,10-15,20,33H2,1H3,(H,36,39)/t21-,29+/m0/s1.
What are the key properties of N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluoro-4-piperidin-1-ylbenzamide?
N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluoro-4-piperidin-1-ylbenzamide has a molecular weight of 576.74 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluoro-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 166463273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).