N-[(2S,4aS,12aR)-5-methyl-2-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]thiophene-2-carboxamide

C25H29N3O6S — CID 54656867

IUPACN-[(2S,4aS,12aR)-5-methyl-2-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]thiophene-2-carboxamide
SMILESCN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@@H]2O[C@H](CC(=O)N3CCOCC3)CC[C@@H]21
InChIInChI=1S/C25H29N3O6S/c1-27-19-6-5-17(14-23(29)28-8-10-32-11-9-28)34-21(19)15-33-20-7-4-16(13-18(20)25(27)31)26-24(30)22-3-2-12-35-22/h2-4,7,12-13,17,19,21H,5-6,8-11,14-15H2,1H3,(H,26,30)/t17-,19-,21-/m0/s1
InChIKeyBONYGYTVWOCACC-CUWPLCDZSA-N
MW499.59 g/mol
LogP2.63
Rot. Bonds4

About N-[(2S,4aS,12aR)-5-methyl-2-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]thiophene-2-carboxamide

N-[(2S,4aS,12aR)-5-methyl-2-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]thiophene-2-carboxamide (PubChem CID 54656867) has the molecular formula C25H29N3O6S and a molecular weight of 499.59 g/mol. Its IUPAC name is N-[(2S,4aS,12aR)-5-methyl-2-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,4aS,12aR)-5-methyl-2-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]thiophene-2-carboxamide
PubChem CID54656867
Molecular FormulaC25H29N3O6S
Molecular Weight499.59 g/mol
Exact Mass499.18
IUPAC NameN-[(2S,4aS,12aR)-5-methyl-2-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]thiophene-2-carboxamide
SMILESCN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@@H]2O[C@H](CC(=O)N3CCOCC3)CC[C@@H]21
InChIInChI=1S/C25H29N3O6S/c1-27-19-6-5-17(14-23(29)28-8-10-32-11-9-28)34-21(19)15-33-20-7-4-16(13-18(20)25(27)31)26-24(30)22-3-2-12-35-22/h2-4,7,12-13,17,19,21H,5-6,8-11,14-15H2,1H3,(H,26,30)/t17-,19-,21-/m0/s1
InChIKeyBONYGYTVWOCACC-CUWPLCDZSA-N
XLogP2.63
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(2S,4aS,12aR)-5-methyl-2-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]thiophene-2-carboxamide with MolForge

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Related Compounds

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N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]thiophene-2-sulfonamide
CID 44202002
4,4,4-trifluoro-N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide
CID 44202016
N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide
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3-cyclohexyl-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(thiophen-2-ylsulfonylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea
CID 44202498
1-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea
CID 44202574
1-(4-methoxyphenyl)-3-[(2S,3R)-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxidanylidene-5-[(2S)-1-oxidanylpropan-2-yl]-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea
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1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(thiophen-2-ylsulfonylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
CID 44202737
N-[4-(1-benzylpiperidin-4-yl)oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
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CID 1887417

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4aS,12aR)-5-methyl-2-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(2S,4aS,12aR)-5-methyl-2-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]thiophene-2-carboxamide (CID 54656867) is N-[(2S,4aS,12aR)-5-methyl-2-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S,4aS,12aR)-5-methyl-2-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2S,4aS,12aR)-5-methyl-2-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]thiophene-2-carboxamide is CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@@H]2O[C@H](CC(=O)N3CCOCC3)CC[C@@H]21.
What is the InChIKey of N-[(2S,4aS,12aR)-5-methyl-2-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]thiophene-2-carboxamide?
The InChIKey is BONYGYTVWOCACC-CUWPLCDZSA-N. The full InChI is InChI=1S/C25H29N3O6S/c1-27-19-6-5-17(14-23(29)28-8-10-32-11-9-28)34-21(19)15-33-20-7-4-16(13-18(20)25(27)31)26-24(30)22-3-2-12-35-22/h2-4,7,12-13,17,19,21H,5-6,8-11,14-15H2,1H3,(H,26,30)/t17-,19-,21-/m0/s1.
What are the key properties of N-[(2S,4aS,12aR)-5-methyl-2-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]thiophene-2-carboxamide?
N-[(2S,4aS,12aR)-5-methyl-2-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]thiophene-2-carboxamide has a molecular weight of 499.59 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4aS,12aR)-5-methyl-2-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]thiophene-2-carboxamide is sourced from PubChem (CID 54656867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).