N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3S)-3-(2-pyrrolidin-1-ylethoxy)pyrrolidin-1-yl]acetamide

C20H28N4O2S — CID 97014315

IUPACN-[2-(cyanomethylsulfanyl)phenyl]-2-[(3S)-3-(2-pyrrolidin-1-ylethoxy)pyrrolidin-1-yl]acetamide
SMILESN#CCSc1ccccc1NC(=O)CN1CC[C@H](OCCN2CCCC2)C1
InChIInChI=1S/C20H28N4O2S/c21-8-14-27-19-6-2-1-5-18(19)22-20(25)16-24-11-7-17(15-24)26-13-12-23-9-3-4-10-23/h1-2,5-6,17H,3-4,7,9-16H2,(H,22,25)/t17-/m0/s1
InChIKeyVZULDOSHDFQTAB-KRWDZBQOSA-N
MW388.54 g/mol
LogP2.43
Rot. Bonds9

About N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3S)-3-(2-pyrrolidin-1-ylethoxy)pyrrolidin-1-yl]acetamide

N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3S)-3-(2-pyrrolidin-1-ylethoxy)pyrrolidin-1-yl]acetamide (PubChem CID 97014315) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3S)-3-(2-pyrrolidin-1-ylethoxy)pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(cyanomethylsulfanyl)phenyl]-2-[(3S)-3-(2-pyrrolidin-1-ylethoxy)pyrrolidin-1-yl]acetamide
PubChem CID97014315
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC NameN-[2-(cyanomethylsulfanyl)phenyl]-2-[(3S)-3-(2-pyrrolidin-1-ylethoxy)pyrrolidin-1-yl]acetamide
SMILESN#CCSc1ccccc1NC(=O)CN1CC[C@H](OCCN2CCCC2)C1
InChIInChI=1S/C20H28N4O2S/c21-8-14-27-19-6-2-1-5-18(19)22-20(25)16-24-11-7-17(15-24)26-13-12-23-9-3-4-10-23/h1-2,5-6,17H,3-4,7,9-16H2,(H,22,25)/t17-/m0/s1
InChIKeyVZULDOSHDFQTAB-KRWDZBQOSA-N
XLogP2.43
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 2682247
ethyl (3R)-1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidine-3-carboxylate
CID 8532262
N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
CID 29157908
N-benzyl-1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidine-4-carboxamide
CID 26666155
tert-butyl N-[[1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 56526365
N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]acetamide
CID 78818249
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] cyclobutanecarboxylate
CID 7717374
N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 8703950
N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetamide
CID 8691580
N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetamide
CID 9300467
N-[2-(cyanomethylsulfanyl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 8546249
N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(4-ethoxypiperidin-1-yl)acetamide
CID 97313379

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3S)-3-(2-pyrrolidin-1-ylethoxy)pyrrolidin-1-yl]acetamide?
The IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3S)-3-(2-pyrrolidin-1-ylethoxy)pyrrolidin-1-yl]acetamide (CID 97014315) is N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3S)-3-(2-pyrrolidin-1-ylethoxy)pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3S)-3-(2-pyrrolidin-1-ylethoxy)pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3S)-3-(2-pyrrolidin-1-ylethoxy)pyrrolidin-1-yl]acetamide is N#CCSc1ccccc1NC(=O)CN1CC[C@H](OCCN2CCCC2)C1.
What is the InChIKey of N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3S)-3-(2-pyrrolidin-1-ylethoxy)pyrrolidin-1-yl]acetamide?
The InChIKey is VZULDOSHDFQTAB-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H28N4O2S/c21-8-14-27-19-6-2-1-5-18(19)22-20(25)16-24-11-7-17(15-24)26-13-12-23-9-3-4-10-23/h1-2,5-6,17H,3-4,7,9-16H2,(H,22,25)/t17-/m0/s1.
What are the key properties of N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3S)-3-(2-pyrrolidin-1-ylethoxy)pyrrolidin-1-yl]acetamide?
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3S)-3-(2-pyrrolidin-1-ylethoxy)pyrrolidin-1-yl]acetamide has a molecular weight of 388.54 g/mol, XLogP of 2.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3S)-3-(2-pyrrolidin-1-ylethoxy)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 97014315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).