N-[[(3S,3aS)-1-oxo-6-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]propanamide

C18H23N3O3S — CID 53344718

IUPACN-[[(3S,3aS)-1-oxo-6-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]propanamide
SMILESCCC(=O)NC[C@@H]1OC(=O)N2c3ccc(N4CCSCC4)cc3C[C@@H]12
InChIInChI=1S/C18H23N3O3S/c1-2-17(22)19-11-16-15-10-12-9-13(20-5-7-25-8-6-20)3-4-14(12)21(15)18(23)24-16/h3-4,9,15-16H,2,5-8,10-11H2,1H3,(H,19,22)/t15-,16-/m0/s1
InChIKeyFWLIKLRKCLIDHC-HOTGVXAUSA-N
MW361.47 g/mol
LogP2.02
Rot. Bonds4

About N-[[(3S,3aS)-1-oxo-6-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]propanamide

N-[[(3S,3aS)-1-oxo-6-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]propanamide (PubChem CID 53344718) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is N-[[(3S,3aS)-1-oxo-6-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]propanamide.

Molecular Properties

Compound NameN-[[(3S,3aS)-1-oxo-6-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]propanamide
PubChem CID53344718
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC NameN-[[(3S,3aS)-1-oxo-6-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]propanamide
SMILESCCC(=O)NC[C@@H]1OC(=O)N2c3ccc(N4CCSCC4)cc3C[C@@H]12
InChIInChI=1S/C18H23N3O3S/c1-2-17(22)19-11-16-15-10-12-9-13(20-5-7-25-8-6-20)3-4-14(12)21(15)18(23)24-16/h3-4,9,15-16H,2,5-8,10-11H2,1H3,(H,19,22)/t15-,16-/m0/s1
InChIKeyFWLIKLRKCLIDHC-HOTGVXAUSA-N
XLogP2.02
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-[[(3S,3aS)-1-oxo-6-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]propanamide with MolForge

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Related Compounds

N-[[(3S,3aS)-1-oxo-6-(1-oxo-1,4-thiazinan-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]propanamide
CID 53344658
N-[(6-bromo-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl)methyl]acetamide
CID 19795216
N-[[(3S,3aS)-6-bromo-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 42631246
N-[[(3S,3aS)-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 67969603
N-[[(3S,3aS)-6-(aminomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 138624481
N-[(8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl)methyl]acetamide
CID 172871840
N-[[(3aS)-6-[(3S)-3,4-dihydroxycyclohexyl]-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]propanamide
CID 71064398
N-[[(3S,3aS)-1-oxo-7-piperazin-1-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
CID 56646981
N-[[6-(4-methylsulfonylphenyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 54542073
N-[[(13S,14S)-3,3-difluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-trien-13-yl]methyl]propanamide
CID 67988877
(3R,3aS)-3-(hydroxymethyl)-6-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 53344690
6-bromo-3-ethyl-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 90886772

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aS)-1-oxo-6-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]propanamide?
The IUPAC name of N-[[(3S,3aS)-1-oxo-6-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]propanamide (CID 53344718) is N-[[(3S,3aS)-1-oxo-6-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]propanamide.
What is the SMILES notation for N-[[(3S,3aS)-1-oxo-6-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]propanamide?
The canonical SMILES for N-[[(3S,3aS)-1-oxo-6-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]propanamide is CCC(=O)NC[C@@H]1OC(=O)N2c3ccc(N4CCSCC4)cc3C[C@@H]12.
What is the InChIKey of N-[[(3S,3aS)-1-oxo-6-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]propanamide?
The InChIKey is FWLIKLRKCLIDHC-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-2-17(22)19-11-16-15-10-12-9-13(20-5-7-25-8-6-20)3-4-14(12)21(15)18(23)24-16/h3-4,9,15-16H,2,5-8,10-11H2,1H3,(H,19,22)/t15-,16-/m0/s1.
What are the key properties of N-[[(3S,3aS)-1-oxo-6-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]propanamide?
N-[[(3S,3aS)-1-oxo-6-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]propanamide has a molecular weight of 361.47 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aS)-1-oxo-6-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]propanamide is sourced from PubChem (CID 53344718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).