N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide

C22H30N4O4 — CID 155500308

IUPACN-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide
SMILESCc1cccc(-c2noc(CCCC(=O)N[C@@H]3C[C@H]4CO[C@@H](CCO)CN4C3)n2)c1
InChIInChI=1S/C22H30N4O4/c1-15-4-2-5-16(10-15)22-24-21(30-25-22)7-3-6-20(28)23-17-11-18-14-29-19(8-9-27)13-26(18)12-17/h2,4-5,10,17-19,27H,3,6-9,11-14H2,1H3,(H,23,28)/t17-,18+,19+/m1/s1
InChIKeyUGQMEHGXHJDWGY-QYZOEREBSA-N
MW414.51 g/mol
LogP1.71
Rot. Bonds8

About N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide

N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide (PubChem CID 155500308) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide.

Molecular Properties

Compound NameN-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide
PubChem CID155500308
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC NameN-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide
SMILESCc1cccc(-c2noc(CCCC(=O)N[C@@H]3C[C@H]4CO[C@@H](CCO)CN4C3)n2)c1
InChIInChI=1S/C22H30N4O4/c1-15-4-2-5-16(10-15)22-24-21(30-25-22)7-3-6-20(28)23-17-11-18-14-29-19(8-9-27)13-26(18)12-17/h2,4-5,10,17-19,27H,3,6-9,11-14H2,1H3,(H,23,28)/t17-,18+,19+/m1/s1
InChIKeyUGQMEHGXHJDWGY-QYZOEREBSA-N
XLogP1.71
TPSA100.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide with MolForge

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Related Compounds

N-(2,4-dimethylphenyl)-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 2981927
4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-phenylbutanamide
CID 17101291
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-pyridin-3-ylpropanamide
CID 155494701
N-butyl-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 17101299
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-(5-methyltetrazol-1-yl)propanamide
CID 155496961
N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(3-methylphenyl)acetamide
CID 155497103
N-cyclopentyl-4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 23605832
N-cyclohexyl-4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 23605831
3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 2227018
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
4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperazin-1-yl)butan-1-one;hydrochloride
CID 146120983
N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]pyridine-4-carboxamide
CID 155495843

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide?
The IUPAC name of N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide (CID 155500308) is N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide.
What is the SMILES notation for N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide?
The canonical SMILES for N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide is Cc1cccc(-c2noc(CCCC(=O)N[C@@H]3C[C@H]4CO[C@@H](CCO)CN4C3)n2)c1.
What is the InChIKey of N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide?
The InChIKey is UGQMEHGXHJDWGY-QYZOEREBSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-15-4-2-5-16(10-15)22-24-21(30-25-22)7-3-6-20(28)23-17-11-18-14-29-19(8-9-27)13-26(18)12-17/h2,4-5,10,17-19,27H,3,6-9,11-14H2,1H3,(H,23,28)/t17-,18+,19+/m1/s1.
What are the key properties of N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide?
N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide has a molecular weight of 414.51 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide is sourced from PubChem (CID 155500308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).