N-[(3R)-3-cyanothiolan-3-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanamide

C18H19N3O2S — CID 95614706

IUPACN-[(3R)-3-cyanothiolan-3-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanamide
SMILESCc1nc(CCC(=O)N[C@@]2(C#N)CCSC2)oc1-c1ccccc1
InChIInChI=1S/C18H19N3O2S/c1-13-17(14-5-3-2-4-6-14)23-16(20-13)8-7-15(22)21-18(11-19)9-10-24-12-18/h2-6H,7-10,12H2,1H3,(H,21,22)/t18-/m1/s1
InChIKeyWISGHMGIRCVDSI-GOSISDBHSA-N
MW341.44 g/mol
LogP3.10
Rot. Bonds5

About N-[(3R)-3-cyanothiolan-3-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanamide

N-[(3R)-3-cyanothiolan-3-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanamide (PubChem CID 95614706) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is N-[(3R)-3-cyanothiolan-3-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanamide.

Molecular Properties

Compound NameN-[(3R)-3-cyanothiolan-3-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanamide
PubChem CID95614706
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC NameN-[(3R)-3-cyanothiolan-3-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanamide
SMILESCc1nc(CCC(=O)N[C@@]2(C#N)CCSC2)oc1-c1ccccc1
InChIInChI=1S/C18H19N3O2S/c1-13-17(14-5-3-2-4-6-14)23-16(20-13)8-7-15(22)21-18(11-19)9-10-24-12-18/h2-6H,7-10,12H2,1H3,(H,21,22)/t18-/m1/s1
InChIKeyWISGHMGIRCVDSI-GOSISDBHSA-N
XLogP3.10
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-cyanothiolan-3-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanamide?
The IUPAC name of N-[(3R)-3-cyanothiolan-3-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanamide (CID 95614706) is N-[(3R)-3-cyanothiolan-3-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanamide.
What is the SMILES notation for N-[(3R)-3-cyanothiolan-3-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanamide?
The canonical SMILES for N-[(3R)-3-cyanothiolan-3-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanamide is Cc1nc(CCC(=O)N[C@@]2(C#N)CCSC2)oc1-c1ccccc1.
What is the InChIKey of N-[(3R)-3-cyanothiolan-3-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanamide?
The InChIKey is WISGHMGIRCVDSI-GOSISDBHSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-13-17(14-5-3-2-4-6-14)23-16(20-13)8-7-15(22)21-18(11-19)9-10-24-12-18/h2-6H,7-10,12H2,1H3,(H,21,22)/t18-/m1/s1.
What are the key properties of N-[(3R)-3-cyanothiolan-3-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanamide?
N-[(3R)-3-cyanothiolan-3-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanamide has a molecular weight of 341.44 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-cyanothiolan-3-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanamide is sourced from PubChem (CID 95614706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).