N-[(4aR,5S,8aS)-8a-(2-fluoro-5-nitrophenyl)-5-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide

C21H20FN3O4S — CID 68589859

IUPACN-[(4aR,5S,8aS)-8a-(2-fluoro-5-nitrophenyl)-5-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESC[C@@H]1COC[C@]2(c3cc([N+](=O)[O-])ccc3F)N=C(NC(=O)c3ccccc3)SC[C@H]12
InChIInChI=1S/C21H20FN3O4S/c1-13-10-29-12-21(16-9-15(25(27)28)7-8-18(16)22)17(13)11-30-20(24-21)23-19(26)14-5-3-2-4-6-14/h2-9,13,17H,10-12H2,1H3,(H,23,24,26)/t13-,17-,21-/m1/s1
InChIKeyRLMAPIZTLXGIAJ-QKAVXHIFSA-N
MW429.47 g/mol
LogP3.74
Rot. Bonds3

About N-[(4aR,5S,8aS)-8a-(2-fluoro-5-nitrophenyl)-5-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide

N-[(4aR,5S,8aS)-8a-(2-fluoro-5-nitrophenyl)-5-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide (PubChem CID 68589859) has the molecular formula C21H20FN3O4S and a molecular weight of 429.47 g/mol. Its IUPAC name is N-[(4aR,5S,8aS)-8a-(2-fluoro-5-nitrophenyl)-5-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide.

Molecular Properties

Compound NameN-[(4aR,5S,8aS)-8a-(2-fluoro-5-nitrophenyl)-5-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
PubChem CID68589859
Molecular FormulaC21H20FN3O4S
Molecular Weight429.47 g/mol
Exact Mass429.12
IUPAC NameN-[(4aR,5S,8aS)-8a-(2-fluoro-5-nitrophenyl)-5-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESC[C@@H]1COC[C@]2(c3cc([N+](=O)[O-])ccc3F)N=C(NC(=O)c3ccccc3)SC[C@H]12
InChIInChI=1S/C21H20FN3O4S/c1-13-10-29-12-21(16-9-15(25(27)28)7-8-18(16)22)17(13)11-30-20(24-21)23-19(26)14-5-3-2-4-6-14/h2-9,13,17H,10-12H2,1H3,(H,23,24,26)/t13-,17-,21-/m1/s1
InChIKeyRLMAPIZTLXGIAJ-QKAVXHIFSA-N
XLogP3.74
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[7a-[2-fluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
CID 88949631
N-[(4aS,5R)-5-ethyl-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
CID 70259655
tert-butyl N-[7a-(2-fluoro-5-nitrophenyl)-5-(methoxymethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate
CID 67477647
N-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-ethenyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
CID 152739445
tert-butyl 2-[(4aS,5S,8aS)-8a-(5-amino-2-fluorophenyl)-5-fluoro-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]acetate;tert-butyl 2-[(4aS,5S,8aS)-5-fluoro-8a-(2-fluoro-5-nitrophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]acetate
CID 157171911
N-[3-[(4aS,5S,8aS)-2-amino-5-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 67952281
N-[3-[(4aR,5S,8aR)-2-amino-5-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 67952280
tert-butyl N-[(4aR,6R)-7a-(2-fluoro-5-nitrophenyl)-6-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 70259467
[(4aS,7aS)-4-(difluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
CID 67279888
N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-[(1R,2R)-2-methylcyclopropyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
CID 90253535
tert-butyl N-[(4aR,8aS)-8a-(2-methyl-5-nitrophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate
CID 58406050
(4aR,6R,8aS)-2-benzamido-8a-(5-bromo-2-fluorophenyl)-N-(1-oxopropan-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide
CID 86762658

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,5S,8aS)-8a-(2-fluoro-5-nitrophenyl)-5-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide?
The IUPAC name of N-[(4aR,5S,8aS)-8a-(2-fluoro-5-nitrophenyl)-5-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide (CID 68589859) is N-[(4aR,5S,8aS)-8a-(2-fluoro-5-nitrophenyl)-5-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide.
What is the SMILES notation for N-[(4aR,5S,8aS)-8a-(2-fluoro-5-nitrophenyl)-5-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide?
The canonical SMILES for N-[(4aR,5S,8aS)-8a-(2-fluoro-5-nitrophenyl)-5-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide is C[C@@H]1COC[C@]2(c3cc([N+](=O)[O-])ccc3F)N=C(NC(=O)c3ccccc3)SC[C@H]12.
What is the InChIKey of N-[(4aR,5S,8aS)-8a-(2-fluoro-5-nitrophenyl)-5-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide?
The InChIKey is RLMAPIZTLXGIAJ-QKAVXHIFSA-N. The full InChI is InChI=1S/C21H20FN3O4S/c1-13-10-29-12-21(16-9-15(25(27)28)7-8-18(16)22)17(13)11-30-20(24-21)23-19(26)14-5-3-2-4-6-14/h2-9,13,17H,10-12H2,1H3,(H,23,24,26)/t13-,17-,21-/m1/s1.
What are the key properties of N-[(4aR,5S,8aS)-8a-(2-fluoro-5-nitrophenyl)-5-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide?
N-[(4aR,5S,8aS)-8a-(2-fluoro-5-nitrophenyl)-5-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide has a molecular weight of 429.47 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,5S,8aS)-8a-(2-fluoro-5-nitrophenyl)-5-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide is sourced from PubChem (CID 68589859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).