N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-carbamothioyl-2-ethylbutanamide

C15H27N3O2S — CID 79082315

IUPACN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-carbamothioyl-2-ethylbutanamide
SMILESCCC(CC)(C(=O)NCC1CN2CCCC2CO1)C(N)=S
InChIInChI=1S/C15H27N3O2S/c1-3-15(4-2,13(16)21)14(19)17-8-12-9-18-7-5-6-11(18)10-20-12/h11-12H,3-10H2,1-2H3,(H2,16,21)(H,17,19)
InChIKeySZNLIGFKRPYOFZ-UHFFFAOYSA-N
MW313.47 g/mol
LogP1.06
Rot. Bonds6

About N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-carbamothioyl-2-ethylbutanamide

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-carbamothioyl-2-ethylbutanamide (PubChem CID 79082315) has the molecular formula C15H27N3O2S and a molecular weight of 313.47 g/mol. Its IUPAC name is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-carbamothioyl-2-ethylbutanamide.

Molecular Properties

Compound NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-carbamothioyl-2-ethylbutanamide
PubChem CID79082315
Molecular FormulaC15H27N3O2S
Molecular Weight313.47 g/mol
Exact Mass313.18
IUPAC NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-carbamothioyl-2-ethylbutanamide
SMILESCCC(CC)(C(=O)NCC1CN2CCCC2CO1)C(N)=S
InChIInChI=1S/C15H27N3O2S/c1-3-15(4-2,13(16)21)14(19)17-8-12-9-18-7-5-6-11(18)10-20-12/h11-12H,3-10H2,1-2H3,(H2,16,21)(H,17,19)
InChIKeySZNLIGFKRPYOFZ-UHFFFAOYSA-N
XLogP1.06
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-aminobutanamide
CID 79082754
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-tert-butylurea
CID 115693118
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(aminomethyl)butanamide
CID 79083401
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(tert-butylamino)acetamide
CID 78917023
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-amino-2-methylbutanamide
CID 80545100
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(propan-2-ylamino)acetamide
CID 79082168
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(methylamino)propanamide
CID 79083336
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-amino-3-methoxypropanamide
CID 81102716
N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-tert-butylbenzamide
CID 94890632
ethyl 4-[N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111163727
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)morpholine-4-carboxamide
CID 115608175
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-cyclohexylthiourea
CID 116509295

Frequently Asked Questions

What is the IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-carbamothioyl-2-ethylbutanamide?
The IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-carbamothioyl-2-ethylbutanamide (CID 79082315) is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-carbamothioyl-2-ethylbutanamide.
What is the SMILES notation for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-carbamothioyl-2-ethylbutanamide?
The canonical SMILES for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-carbamothioyl-2-ethylbutanamide is CCC(CC)(C(=O)NCC1CN2CCCC2CO1)C(N)=S.
What is the InChIKey of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-carbamothioyl-2-ethylbutanamide?
The InChIKey is SZNLIGFKRPYOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2S/c1-3-15(4-2,13(16)21)14(19)17-8-12-9-18-7-5-6-11(18)10-20-12/h11-12H,3-10H2,1-2H3,(H2,16,21)(H,17,19).
What are the key properties of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-carbamothioyl-2-ethylbutanamide?
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-carbamothioyl-2-ethylbutanamide has a molecular weight of 313.47 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-carbamothioyl-2-ethylbutanamide is sourced from PubChem (CID 79082315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).