N-(3-methylbutyl)-N'-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide

C16H25N3O5S2 — CID 7197142

IUPACN-(3-methylbutyl)-N'-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
SMILESCC(C)CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C16H25N3O5S2/c1-12(2)6-7-17-15(20)16(21)18-11-13-19(8-4-9-24-13)26(22,23)14-5-3-10-25-14/h3,5,10,12-13H,4,6-9,11H2,1-2H3,(H,17,20)(H,18,21)/t13-/m0/s1
InChIKeyIXBUAXVHQPBLGO-ZDUSSCGKSA-N
MW403.53 g/mol
LogP0.76
Rot. Bonds7

About N-(3-methylbutyl)-N'-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide

N-(3-methylbutyl)-N'-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide (PubChem CID 7197142) has the molecular formula C16H25N3O5S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is N-(3-methylbutyl)-N'-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-N'-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
PubChem CID7197142
Molecular FormulaC16H25N3O5S2
Molecular Weight403.53 g/mol
Exact Mass403.12
IUPAC NameN-(3-methylbutyl)-N'-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
SMILESCC(C)CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C16H25N3O5S2/c1-12(2)6-7-17-15(20)16(21)18-11-13-19(8-4-9-24-13)26(22,23)14-5-3-10-25-14/h3,5,10,12-13H,4,6-9,11H2,1-2H3,(H,17,20)(H,18,21)/t13-/m0/s1
InChIKeyIXBUAXVHQPBLGO-ZDUSSCGKSA-N
XLogP0.76
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-N'-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 40785400
N-(2-morpholin-4-ylethyl)-N'-[[(2R)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 30469611
N-(3-morpholin-4-ylpropyl)-N'-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 30484625
N'-(pyridin-4-ylmethyl)-N-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 41092850
N'-(pyridin-4-ylmethyl)-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide
CID 18561608
N'-(pyridin-2-ylmethyl)-N-[[(2R)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 41092845
N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-methylbutyl)oxamide
CID 16825643
N'-benzyl-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazolidin-2-yl)methyl]oxamide
CID 12006054
N'-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N-(3-methylbutyl)oxamide
CID 41130454
N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2R)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 42428057
N-[2-(2-methoxyphenyl)ethyl]-N'-[(3-thiophen-2-ylsulfonyl-1,3-oxazolidin-2-yl)methyl]oxamide
CID 18561481
N'-(pyridin-4-ylmethyl)-N-[[(2R)-3-thiophen-2-ylsulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 41092815

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-N'-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The IUPAC name of N-(3-methylbutyl)-N'-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide (CID 7197142) is N-(3-methylbutyl)-N'-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide.
What is the SMILES notation for N-(3-methylbutyl)-N'-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The canonical SMILES for N-(3-methylbutyl)-N'-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide is CC(C)CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cccs1.
What is the InChIKey of N-(3-methylbutyl)-N'-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The InChIKey is IXBUAXVHQPBLGO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25N3O5S2/c1-12(2)6-7-17-15(20)16(21)18-11-13-19(8-4-9-24-13)26(22,23)14-5-3-10-25-14/h3,5,10,12-13H,4,6-9,11H2,1-2H3,(H,17,20)(H,18,21)/t13-/m0/s1.
What are the key properties of N-(3-methylbutyl)-N'-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
N-(3-methylbutyl)-N'-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide has a molecular weight of 403.53 g/mol, XLogP of 0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-N'-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide is sourced from PubChem (CID 7197142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).