N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(3-methoxyphenyl)sulfanylacetamide

C18H26N2O4S — CID 154818260

IUPACN-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(3-methoxyphenyl)sulfanylacetamide
SMILESCOc1cccc(SCC(=O)N[C@H]2C[C@H]3CO[C@@H](CCO)CN3C2)c1
InChIInChI=1S/C18H26N2O4S/c1-23-15-3-2-4-17(8-15)25-12-18(22)19-13-7-14-11-24-16(5-6-21)10-20(14)9-13/h2-4,8,13-14,16,21H,5-7,9-12H2,1H3,(H,19,22)/t13-,14-,16-/m0/s1
InChIKeyFHWCPEQMKLVNNG-DZKIICNBSA-N
MW366.48 g/mol
LogP1.13
Rot. Bonds7

About N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(3-methoxyphenyl)sulfanylacetamide

N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(3-methoxyphenyl)sulfanylacetamide (PubChem CID 154818260) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(3-methoxyphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(3-methoxyphenyl)sulfanylacetamide
PubChem CID154818260
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC NameN-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(3-methoxyphenyl)sulfanylacetamide
SMILESCOc1cccc(SCC(=O)N[C@H]2C[C@H]3CO[C@@H](CCO)CN3C2)c1
InChIInChI=1S/C18H26N2O4S/c1-23-15-3-2-4-17(8-15)25-12-18(22)19-13-7-14-11-24-16(5-6-21)10-20(14)9-13/h2-4,8,13-14,16,21H,5-7,9-12H2,1H3,(H,19,22)/t13-,14-,16-/m0/s1
InChIKeyFHWCPEQMKLVNNG-DZKIICNBSA-N
XLogP1.13
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(3-methoxyphenyl)sulfanylacetamide with MolForge

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Related Compounds

N-(1-cyclopropylpyrrolidin-3-yl)-2-(3-methoxyphenyl)sulfanylacetamide
CID 47937957
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(3-methoxyphenyl)sulfanylacetamide
CID 119458861
N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(4-methylphenyl)acetamide
CID 155501169
N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(2-methoxyphenyl)benzamide
CID 155506896
N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(2-amino-2-oxoethoxy)benzamide
CID 155498549
N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,6-dichlorobenzamide
CID 154819353
N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-methoxypyridine-4-carboxamide
CID 154818971
2-(3-methoxyphenyl)sulfanyl-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119453540
N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-ethoxybenzamide
CID 155499431
N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-ethylbenzamide
CID 155509981
N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-chloro-4-propoxybenzamide
CID 154816835
N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-methyl-2-naphthalen-1-yloxypropanamide
CID 154816885

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(3-methoxyphenyl)sulfanylacetamide?
The IUPAC name of N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(3-methoxyphenyl)sulfanylacetamide (CID 154818260) is N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(3-methoxyphenyl)sulfanylacetamide.
What is the SMILES notation for N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(3-methoxyphenyl)sulfanylacetamide?
The canonical SMILES for N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(3-methoxyphenyl)sulfanylacetamide is COc1cccc(SCC(=O)N[C@H]2C[C@H]3CO[C@@H](CCO)CN3C2)c1.
What is the InChIKey of N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(3-methoxyphenyl)sulfanylacetamide?
The InChIKey is FHWCPEQMKLVNNG-DZKIICNBSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-23-15-3-2-4-17(8-15)25-12-18(22)19-13-7-14-11-24-16(5-6-21)10-20(14)9-13/h2-4,8,13-14,16,21H,5-7,9-12H2,1H3,(H,19,22)/t13-,14-,16-/m0/s1.
What are the key properties of N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(3-methoxyphenyl)sulfanylacetamide?
N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(3-methoxyphenyl)sulfanylacetamide has a molecular weight of 366.48 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(3-methoxyphenyl)sulfanylacetamide is sourced from PubChem (CID 154818260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).