N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-5-oxa-8-azaspiro[3.5]nonane-8-carboxamide

C18H23N3O2S — CID 124596231

IUPACN-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-5-oxa-8-azaspiro[3.5]nonane-8-carboxamide
SMILESC[C@H](CC#N)Sc1ccccc1NC(=O)N1CCOC2(CCC2)C1
InChIInChI=1S/C18H23N3O2S/c1-14(7-10-19)24-16-6-3-2-5-15(16)20-17(22)21-11-12-23-18(13-21)8-4-9-18/h2-3,5-6,14H,4,7-9,11-13H2,1H3,(H,20,22)/t14-/m1/s1
InChIKeyRDGCGBWIFUNGJH-CQSZACIVSA-N
MW345.47 g/mol
LogP3.87
Rot. Bonds4

About N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-5-oxa-8-azaspiro[3.5]nonane-8-carboxamide

N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-5-oxa-8-azaspiro[3.5]nonane-8-carboxamide (PubChem CID 124596231) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-5-oxa-8-azaspiro[3.5]nonane-8-carboxamide.

Molecular Properties

Compound NameN-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-5-oxa-8-azaspiro[3.5]nonane-8-carboxamide
PubChem CID124596231
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC NameN-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-5-oxa-8-azaspiro[3.5]nonane-8-carboxamide
SMILESC[C@H](CC#N)Sc1ccccc1NC(=O)N1CCOC2(CCC2)C1
InChIInChI=1S/C18H23N3O2S/c1-14(7-10-19)24-16-6-3-2-5-15(16)20-17(22)21-11-12-23-18(13-21)8-4-9-18/h2-3,5-6,14H,4,7-9,11-13H2,1H3,(H,20,22)/t14-/m1/s1
InChIKeyRDGCGBWIFUNGJH-CQSZACIVSA-N
XLogP3.87
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-5-oxa-8-azaspiro[3.5]nonane-8-carboxamide?
The IUPAC name of N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-5-oxa-8-azaspiro[3.5]nonane-8-carboxamide (CID 124596231) is N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-5-oxa-8-azaspiro[3.5]nonane-8-carboxamide.
What is the SMILES notation for N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-5-oxa-8-azaspiro[3.5]nonane-8-carboxamide?
The canonical SMILES for N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-5-oxa-8-azaspiro[3.5]nonane-8-carboxamide is C[C@H](CC#N)Sc1ccccc1NC(=O)N1CCOC2(CCC2)C1.
What is the InChIKey of N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-5-oxa-8-azaspiro[3.5]nonane-8-carboxamide?
The InChIKey is RDGCGBWIFUNGJH-CQSZACIVSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-14(7-10-19)24-16-6-3-2-5-15(16)20-17(22)21-11-12-23-18(13-21)8-4-9-18/h2-3,5-6,14H,4,7-9,11-13H2,1H3,(H,20,22)/t14-/m1/s1.
What are the key properties of N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-5-oxa-8-azaspiro[3.5]nonane-8-carboxamide?
N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-5-oxa-8-azaspiro[3.5]nonane-8-carboxamide has a molecular weight of 345.47 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-5-oxa-8-azaspiro[3.5]nonane-8-carboxamide is sourced from PubChem (CID 124596231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).