N-[3-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluoro-4-(4-oxopiperidin-1-yl)benzamide

C32H36FN5O3S — CID 167308498

IUPACN-[3-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluoro-4-(4-oxopiperidin-1-yl)benzamide
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)c5ccc(N6CCC(=O)CC6)c(F)c5)c4)cn3)CC2)[C@@H]1C
InChIInChI=1S/C32H36FN5O3S/c1-21-22(2)41-20-32(21)10-14-38(15-11-32)29-18-35-30(19-34-29)42-26-5-3-4-24(17-26)36-31(40)23-6-7-28(27(33)16-23)37-12-8-25(39)9-13-37/h3-7,16-19,21-22H,8-15,20H2,1-2H3,(H,36,40)/t21-,22+/m1/s1
InChIKeyIESWKOCTZIMABI-YADHBBJMSA-N
MW589.74 g/mol
LogP5.83
Rot. Bonds6

About N-[3-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluoro-4-(4-oxopiperidin-1-yl)benzamide

N-[3-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluoro-4-(4-oxopiperidin-1-yl)benzamide (PubChem CID 167308498) has the molecular formula C32H36FN5O3S and a molecular weight of 589.74 g/mol. Its IUPAC name is N-[3-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluoro-4-(4-oxopiperidin-1-yl)benzamide.

Molecular Properties

Compound NameN-[3-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluoro-4-(4-oxopiperidin-1-yl)benzamide
PubChem CID167308498
Molecular FormulaC32H36FN5O3S
Molecular Weight589.74 g/mol
Exact Mass589.25
IUPAC NameN-[3-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluoro-4-(4-oxopiperidin-1-yl)benzamide
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)c5ccc(N6CCC(=O)CC6)c(F)c5)c4)cn3)CC2)[C@@H]1C
InChIInChI=1S/C32H36FN5O3S/c1-21-22(2)41-20-32(21)10-14-38(15-11-32)29-18-35-30(19-34-29)42-26-5-3-4-24(17-26)36-31(40)23-6-7-28(27(33)16-23)37-12-8-25(39)9-13-37/h3-7,16-19,21-22H,8-15,20H2,1-2H3,(H,36,40)/t21-,22+/m1/s1
InChIKeyIESWKOCTZIMABI-YADHBBJMSA-N
XLogP5.83
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.74
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[3-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluoro-4-(4-oxopiperidin-1-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluoro-4-(4-oxopiperidin-1-yl)benzamide?
The IUPAC name of N-[3-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluoro-4-(4-oxopiperidin-1-yl)benzamide (CID 167308498) is N-[3-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluoro-4-(4-oxopiperidin-1-yl)benzamide.
What is the SMILES notation for N-[3-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluoro-4-(4-oxopiperidin-1-yl)benzamide?
The canonical SMILES for N-[3-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluoro-4-(4-oxopiperidin-1-yl)benzamide is C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)c5ccc(N6CCC(=O)CC6)c(F)c5)c4)cn3)CC2)[C@@H]1C.
What is the InChIKey of N-[3-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluoro-4-(4-oxopiperidin-1-yl)benzamide?
The InChIKey is IESWKOCTZIMABI-YADHBBJMSA-N. The full InChI is InChI=1S/C32H36FN5O3S/c1-21-22(2)41-20-32(21)10-14-38(15-11-32)29-18-35-30(19-34-29)42-26-5-3-4-24(17-26)36-31(40)23-6-7-28(27(33)16-23)37-12-8-25(39)9-13-37/h3-7,16-19,21-22H,8-15,20H2,1-2H3,(H,36,40)/t21-,22+/m1/s1.
What are the key properties of N-[3-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluoro-4-(4-oxopiperidin-1-yl)benzamide?
N-[3-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluoro-4-(4-oxopiperidin-1-yl)benzamide has a molecular weight of 589.74 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-3-fluoro-4-(4-oxopiperidin-1-yl)benzamide is sourced from PubChem (CID 167308498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).