N-[(3R)-3-cyanothiolan-3-yl]-2-(2-phenylethoxy)acetamide

C15H18N2O2S — CID 97015415

IUPACN-[(3R)-3-cyanothiolan-3-yl]-2-(2-phenylethoxy)acetamide
SMILESN#C[C@]1(NC(=O)COCCc2ccccc2)CCSC1
InChIInChI=1S/C15H18N2O2S/c16-11-15(7-9-20-12-15)17-14(18)10-19-8-6-13-4-2-1-3-5-13/h1-5H,6-10,12H2,(H,17,18)/t15-/m1/s1
InChIKeyPAZCUEPAQDYZCU-OAHLLOKOSA-N
MW290.39 g/mol
LogP1.76
Rot. Bonds6

About N-[(3R)-3-cyanothiolan-3-yl]-2-(2-phenylethoxy)acetamide

N-[(3R)-3-cyanothiolan-3-yl]-2-(2-phenylethoxy)acetamide (PubChem CID 97015415) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is N-[(3R)-3-cyanothiolan-3-yl]-2-(2-phenylethoxy)acetamide.

Molecular Properties

Compound NameN-[(3R)-3-cyanothiolan-3-yl]-2-(2-phenylethoxy)acetamide
PubChem CID97015415
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC NameN-[(3R)-3-cyanothiolan-3-yl]-2-(2-phenylethoxy)acetamide
SMILESN#C[C@]1(NC(=O)COCCc2ccccc2)CCSC1
InChIInChI=1S/C15H18N2O2S/c16-11-15(7-9-20-12-15)17-14(18)10-19-8-6-13-4-2-1-3-5-13/h1-5H,6-10,12H2,(H,17,18)/t15-/m1/s1
InChIKeyPAZCUEPAQDYZCU-OAHLLOKOSA-N
XLogP1.76
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-phenylpropanoate
CID 7659084
N-(3-cyanothiolan-3-yl)-2-(5-phenyl-1,2-oxazol-3-yl)acetamide
CID 71984945
3-(chloromethyl)-N-(3-cyanothiolan-3-yl)benzamide
CID 43519561
(3R)-N-[(3R)-3-cyanothiolan-3-yl]-4-(3-fluorophenyl)-3-methylbutanamide
CID 95906114
N-(3-cyanothiolan-3-yl)-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanamide
CID 56782424
N-[(3R)-3-cyanothiolan-3-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanamide
CID 95614706
N-[(3R)-3-cyanothiolan-3-yl]-3-(2,5-difluorophenyl)propanamide
CID 94817918
2-(2-chloro-6-fluorophenyl)-N-[(3S)-3-cyanothiolan-3-yl]acetamide
CID 94797656
N-(4-cyanothian-4-yl)-2-(2-methoxyphenyl)acetamide
CID 75389910
4-chloro-N-(3-cyanothiolan-3-yl)butanamide
CID 63309273
N-(2-amino-2-ethylbutyl)-2-(2-phenylethoxy)acetamide
CID 119643311
methyl N-(3-cyanothiolan-3-yl)carbamate
CID 130878721

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-cyanothiolan-3-yl]-2-(2-phenylethoxy)acetamide?
The IUPAC name of N-[(3R)-3-cyanothiolan-3-yl]-2-(2-phenylethoxy)acetamide (CID 97015415) is N-[(3R)-3-cyanothiolan-3-yl]-2-(2-phenylethoxy)acetamide.
What is the SMILES notation for N-[(3R)-3-cyanothiolan-3-yl]-2-(2-phenylethoxy)acetamide?
The canonical SMILES for N-[(3R)-3-cyanothiolan-3-yl]-2-(2-phenylethoxy)acetamide is N#C[C@]1(NC(=O)COCCc2ccccc2)CCSC1.
What is the InChIKey of N-[(3R)-3-cyanothiolan-3-yl]-2-(2-phenylethoxy)acetamide?
The InChIKey is PAZCUEPAQDYZCU-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H18N2O2S/c16-11-15(7-9-20-12-15)17-14(18)10-19-8-6-13-4-2-1-3-5-13/h1-5H,6-10,12H2,(H,17,18)/t15-/m1/s1.
What are the key properties of N-[(3R)-3-cyanothiolan-3-yl]-2-(2-phenylethoxy)acetamide?
N-[(3R)-3-cyanothiolan-3-yl]-2-(2-phenylethoxy)acetamide has a molecular weight of 290.39 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-cyanothiolan-3-yl]-2-(2-phenylethoxy)acetamide is sourced from PubChem (CID 97015415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).