N-[(2R,4aS,12aS)-2-[2-(2-fluoroanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-1,3-thiazole-5-carboxamide

C26H25FN4O5S — CID 54654740

IUPACN-[(2R,4aS,12aS)-2-[2-(2-fluoroanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-1,3-thiazole-5-carboxamide
SMILESCN1C(=O)c2cc(NC(=O)c3cncs3)ccc2OC[C@H]2O[C@@H](CC(=O)Nc3ccccc3F)CC[C@@H]21
InChIInChI=1S/C26H25FN4O5S/c1-31-20-8-7-16(11-24(32)30-19-5-3-2-4-18(19)27)36-22(20)13-35-21-9-6-15(10-17(21)26(31)34)29-25(33)23-12-28-14-37-23/h2-6,9-10,12,14,16,20,22H,7-8,11,13H2,1H3,(H,29,33)(H,30,32)/t16-,20+,22-/m1/s1
InChIKeyOKJOGKCPLJCLBA-QGCDCVKKSA-N
MW524.57 g/mol
LogP3.94
Rot. Bonds5

About N-[(2R,4aS,12aS)-2-[2-(2-fluoroanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-1,3-thiazole-5-carboxamide

N-[(2R,4aS,12aS)-2-[2-(2-fluoroanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-1,3-thiazole-5-carboxamide (PubChem CID 54654740) has the molecular formula C26H25FN4O5S and a molecular weight of 524.57 g/mol. Its IUPAC name is N-[(2R,4aS,12aS)-2-[2-(2-fluoroanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2R,4aS,12aS)-2-[2-(2-fluoroanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-1,3-thiazole-5-carboxamide
PubChem CID54654740
Molecular FormulaC26H25FN4O5S
Molecular Weight524.57 g/mol
Exact Mass524.15
IUPAC NameN-[(2R,4aS,12aS)-2-[2-(2-fluoroanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-1,3-thiazole-5-carboxamide
SMILESCN1C(=O)c2cc(NC(=O)c3cncs3)ccc2OC[C@H]2O[C@@H](CC(=O)Nc3ccccc3F)CC[C@@H]21
InChIInChI=1S/C26H25FN4O5S/c1-31-20-8-7-16(11-24(32)30-19-5-3-2-4-18(19)27)36-22(20)13-35-21-9-6-15(10-17(21)26(31)34)29-25(33)23-12-28-14-37-23/h2-6,9-10,12,14,16,20,22H,7-8,11,13H2,1H3,(H,29,33)(H,30,32)/t16-,20+,22-/m1/s1
InChIKeyOKJOGKCPLJCLBA-QGCDCVKKSA-N
XLogP3.94
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[(2S,4aS,12aR)-8-[(2-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
CID 54655661
2-[(2R,4aR,12aR)-8-[(2-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide
CID 54653986
N-[(2S,4aR,12aS)-5-methyl-2-[2-(methylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-fluorobenzamide
CID 54655747
2-[(2R,4aR,12aS)-5-methyl-6-oxo-8-(thiophene-2-carbonylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
CID 54655132
N-[(2R,4aR,12aR)-2-(2-anilino-2-oxoethyl)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide
CID 54656623
N-[(2S,4aR,12aS)-2-[2-(ethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]benzamide
CID 54655356
N-[(2S,4aR,12aS)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-fluorobenzamide
CID 54654057
N-[(2R,4aS,12aR)-5-methyl-2-[2-(methylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,5-difluorobenzamide
CID 54654165
2-[(2R,4aS,12aS)-5-methyl-8-[(2-methylphenyl)carbamoylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
CID 54656138
2-[(2S,4aR,12aR)-8-[(3,4-difluorobenzoyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
CID 54656107
2-[(2S,4aR,12aS)-8-[(3,5-difluorobenzoyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
CID 54656923
2-[(2S,4aS,12aS)-8-[(4-fluorobenzoyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
CID 54656363

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4aS,12aS)-2-[2-(2-fluoroanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(2R,4aS,12aS)-2-[2-(2-fluoroanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-1,3-thiazole-5-carboxamide (CID 54654740) is N-[(2R,4aS,12aS)-2-[2-(2-fluoroanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(2R,4aS,12aS)-2-[2-(2-fluoroanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(2R,4aS,12aS)-2-[2-(2-fluoroanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-1,3-thiazole-5-carboxamide is CN1C(=O)c2cc(NC(=O)c3cncs3)ccc2OC[C@H]2O[C@@H](CC(=O)Nc3ccccc3F)CC[C@@H]21.
What is the InChIKey of N-[(2R,4aS,12aS)-2-[2-(2-fluoroanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is OKJOGKCPLJCLBA-QGCDCVKKSA-N. The full InChI is InChI=1S/C26H25FN4O5S/c1-31-20-8-7-16(11-24(32)30-19-5-3-2-4-18(19)27)36-22(20)13-35-21-9-6-15(10-17(21)26(31)34)29-25(33)23-12-28-14-37-23/h2-6,9-10,12,14,16,20,22H,7-8,11,13H2,1H3,(H,29,33)(H,30,32)/t16-,20+,22-/m1/s1.
What are the key properties of N-[(2R,4aS,12aS)-2-[2-(2-fluoroanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-1,3-thiazole-5-carboxamide?
N-[(2R,4aS,12aS)-2-[2-(2-fluoroanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 524.57 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4aS,12aS)-2-[2-(2-fluoroanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 54654740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).