2-methyl-N-[3-[(3S)-2-methyl-3-(oxan-3-yloxy)butan-2-yl]-1,2-oxazol-5-yl]-2-(oxan-4-ylsulfonyl)propanamide

C22H36N2O7S — CID 59253225

IUPAC2-methyl-N-[3-[(3S)-2-methyl-3-(oxan-3-yloxy)butan-2-yl]-1,2-oxazol-5-yl]-2-(oxan-4-ylsulfonyl)propanamide
SMILESC[C@H](OC1CCCOC1)C(C)(C)c1cc(NC(=O)C(C)(C)S(=O)(=O)C2CCOCC2)on1
InChIInChI=1S/C22H36N2O7S/c1-15(30-16-7-6-10-29-14-16)21(2,3)18-13-19(31-24-18)23-20(25)22(4,5)32(26,27)17-8-11-28-12-9-17/h13,15-17H,6-12,14H2,1-5H3,(H,23,25)/t15-,16?/m0/s1
InChIKeyPGOKMIXVKIWQJC-VYRBHSGPSA-N
MW472.60 g/mol
LogP2.85
Rot. Bonds8

About 2-methyl-N-[3-[(3S)-2-methyl-3-(oxan-3-yloxy)butan-2-yl]-1,2-oxazol-5-yl]-2-(oxan-4-ylsulfonyl)propanamide

2-methyl-N-[3-[(3S)-2-methyl-3-(oxan-3-yloxy)butan-2-yl]-1,2-oxazol-5-yl]-2-(oxan-4-ylsulfonyl)propanamide (PubChem CID 59253225) has the molecular formula C22H36N2O7S and a molecular weight of 472.60 g/mol. Its IUPAC name is 2-methyl-N-[3-[(3S)-2-methyl-3-(oxan-3-yloxy)butan-2-yl]-1,2-oxazol-5-yl]-2-(oxan-4-ylsulfonyl)propanamide.

Molecular Properties

Compound Name2-methyl-N-[3-[(3S)-2-methyl-3-(oxan-3-yloxy)butan-2-yl]-1,2-oxazol-5-yl]-2-(oxan-4-ylsulfonyl)propanamide
PubChem CID59253225
Molecular FormulaC22H36N2O7S
Molecular Weight472.60 g/mol
Exact Mass472.22
IUPAC Name2-methyl-N-[3-[(3S)-2-methyl-3-(oxan-3-yloxy)butan-2-yl]-1,2-oxazol-5-yl]-2-(oxan-4-ylsulfonyl)propanamide
SMILESC[C@H](OC1CCCOC1)C(C)(C)c1cc(NC(=O)C(C)(C)S(=O)(=O)C2CCOCC2)on1
InChIInChI=1S/C22H36N2O7S/c1-15(30-16-7-6-10-29-14-16)21(2,3)18-13-19(31-24-18)23-20(25)22(4,5)32(26,27)17-8-11-28-12-9-17/h13,15-17H,6-12,14H2,1-5H3,(H,23,25)/t15-,16?/m0/s1
InChIKeyPGOKMIXVKIWQJC-VYRBHSGPSA-N
XLogP2.85
TPSA116.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.60
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[(3S)-2-methyl-3-(oxan-3-yloxy)butan-2-yl]-1,2-oxazol-5-yl]-2-(oxan-4-ylsulfonyl)propanamide?
The IUPAC name of 2-methyl-N-[3-[(3S)-2-methyl-3-(oxan-3-yloxy)butan-2-yl]-1,2-oxazol-5-yl]-2-(oxan-4-ylsulfonyl)propanamide (CID 59253225) is 2-methyl-N-[3-[(3S)-2-methyl-3-(oxan-3-yloxy)butan-2-yl]-1,2-oxazol-5-yl]-2-(oxan-4-ylsulfonyl)propanamide.
What is the SMILES notation for 2-methyl-N-[3-[(3S)-2-methyl-3-(oxan-3-yloxy)butan-2-yl]-1,2-oxazol-5-yl]-2-(oxan-4-ylsulfonyl)propanamide?
The canonical SMILES for 2-methyl-N-[3-[(3S)-2-methyl-3-(oxan-3-yloxy)butan-2-yl]-1,2-oxazol-5-yl]-2-(oxan-4-ylsulfonyl)propanamide is C[C@H](OC1CCCOC1)C(C)(C)c1cc(NC(=O)C(C)(C)S(=O)(=O)C2CCOCC2)on1.
What is the InChIKey of 2-methyl-N-[3-[(3S)-2-methyl-3-(oxan-3-yloxy)butan-2-yl]-1,2-oxazol-5-yl]-2-(oxan-4-ylsulfonyl)propanamide?
The InChIKey is PGOKMIXVKIWQJC-VYRBHSGPSA-N. The full InChI is InChI=1S/C22H36N2O7S/c1-15(30-16-7-6-10-29-14-16)21(2,3)18-13-19(31-24-18)23-20(25)22(4,5)32(26,27)17-8-11-28-12-9-17/h13,15-17H,6-12,14H2,1-5H3,(H,23,25)/t15-,16?/m0/s1.
What are the key properties of 2-methyl-N-[3-[(3S)-2-methyl-3-(oxan-3-yloxy)butan-2-yl]-1,2-oxazol-5-yl]-2-(oxan-4-ylsulfonyl)propanamide?
2-methyl-N-[3-[(3S)-2-methyl-3-(oxan-3-yloxy)butan-2-yl]-1,2-oxazol-5-yl]-2-(oxan-4-ylsulfonyl)propanamide has a molecular weight of 472.60 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[(3S)-2-methyl-3-(oxan-3-yloxy)butan-2-yl]-1,2-oxazol-5-yl]-2-(oxan-4-ylsulfonyl)propanamide is sourced from PubChem (CID 59253225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).