N-[2-[(4aR,6S,8aR)-2-benzamido-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-isocyanopyridine-2-carboxamide

C25H22N6O3S2 — CID 123290864

IUPACN-[2-[(4aR,6S,8aR)-2-benzamido-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-isocyanopyridine-2-carboxamide
SMILES[C-]#[N+]c1ccc(C(=O)Nc2csc([C@]34CO[C@@H](C)C[C@H]3CSC(NC(=O)c3ccccc3)=N4)n2)nc1
InChIInChI=1S/C25H22N6O3S2/c1-15-10-17-12-36-24(30-21(32)16-6-4-3-5-7-16)31-25(17,14-34-15)23-29-20(13-35-23)28-22(33)19-9-8-18(26-2)11-27-19/h3-9,11,13,15,17H,10,12,14H2,1H3,(H,28,33)(H,30,31,32)/t15-,17-,25-/m0/s1
InChIKeyHDHVTTFKTKKRJI-RTNKVPBISA-N
MW518.62 g/mol
LogP4.49
Rot. Bonds4

About N-[2-[(4aR,6S,8aR)-2-benzamido-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-isocyanopyridine-2-carboxamide

N-[2-[(4aR,6S,8aR)-2-benzamido-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-isocyanopyridine-2-carboxamide (PubChem CID 123290864) has the molecular formula C25H22N6O3S2 and a molecular weight of 518.62 g/mol. Its IUPAC name is N-[2-[(4aR,6S,8aR)-2-benzamido-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-isocyanopyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(4aR,6S,8aR)-2-benzamido-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-isocyanopyridine-2-carboxamide
PubChem CID123290864
Molecular FormulaC25H22N6O3S2
Molecular Weight518.62 g/mol
Exact Mass518.12
IUPAC NameN-[2-[(4aR,6S,8aR)-2-benzamido-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-isocyanopyridine-2-carboxamide
SMILES[C-]#[N+]c1ccc(C(=O)Nc2csc([C@]34CO[C@@H](C)C[C@H]3CSC(NC(=O)c3ccccc3)=N4)n2)nc1
InChIInChI=1S/C25H22N6O3S2/c1-15-10-17-12-36-24(30-21(32)16-6-4-3-5-7-16)31-25(17,14-34-15)23-29-20(13-35-23)28-22(33)19-9-8-18(26-2)11-27-19/h3-9,11,13,15,17H,10,12,14H2,1H3,(H,28,33)(H,30,31,32)/t15-,17-,25-/m0/s1
InChIKeyHDHVTTFKTKKRJI-RTNKVPBISA-N
XLogP4.49
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-[(4aR,6S,8aR)-2-benzamido-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-isocyanopyridine-2-carboxamide with MolForge

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Related Compounds

N-[(4aR,6S,8aR)-8a-(4-bromo-1,3-thiazol-2-yl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
CID 118435542
N-[2-[(4aR,6S)-2-benzamido-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-1-(difluoromethyl)pyrazole-3-carboxamide
CID 118435577
N-[8a-(4-amino-1,3-thiazol-2-yl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
CID 123401545
N-[2-[(4aR,6S,8aR)-2-benzamido-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide
CID 118435450
N-[2-[(4aS)-2-benzamido-6,6-dimethyl-4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-but-2-ynoxypyridine-2-carboxamide
CID 126715675
N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)pyridine-2-carboxamide
CID 118435360
N-[2-[(4aR,6S)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-(cyanomethoxy)pyridine-2-carboxamide
CID 118435472
N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-but-2-ynoxypyridine-2-carboxamide
CID 118435625
N-[2-[(4aR,6S,8aR)-2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]pyridazine-3-carboxamide
CID 118435620
N-[(4aR,6S,8aR)-8a-(4-amino-1,3-thiazol-2-yl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,6S,8aR)-8a-[4-[(2,4-dimethoxyphenyl)methylamino]-1,3-thiazol-2-yl]-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;phosphanylphosphane;hydrochloride
CID 159437827
N-[2-(2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl)-1,3-thiazol-4-yl]-1-methylimidazole-4-carboxamide
CID 123946136
N-[8a-(4-bromo-1,3-thiazol-2-yl)-6,6-dimethyl-4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]benzamide
CID 126715754

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4aR,6S,8aR)-2-benzamido-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-isocyanopyridine-2-carboxamide?
The IUPAC name of N-[2-[(4aR,6S,8aR)-2-benzamido-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-isocyanopyridine-2-carboxamide (CID 123290864) is N-[2-[(4aR,6S,8aR)-2-benzamido-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-isocyanopyridine-2-carboxamide.
What is the SMILES notation for N-[2-[(4aR,6S,8aR)-2-benzamido-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-isocyanopyridine-2-carboxamide?
The canonical SMILES for N-[2-[(4aR,6S,8aR)-2-benzamido-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-isocyanopyridine-2-carboxamide is [C-]#[N+]c1ccc(C(=O)Nc2csc([C@]34CO[C@@H](C)C[C@H]3CSC(NC(=O)c3ccccc3)=N4)n2)nc1.
What is the InChIKey of N-[2-[(4aR,6S,8aR)-2-benzamido-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-isocyanopyridine-2-carboxamide?
The InChIKey is HDHVTTFKTKKRJI-RTNKVPBISA-N. The full InChI is InChI=1S/C25H22N6O3S2/c1-15-10-17-12-36-24(30-21(32)16-6-4-3-5-7-16)31-25(17,14-34-15)23-29-20(13-35-23)28-22(33)19-9-8-18(26-2)11-27-19/h3-9,11,13,15,17H,10,12,14H2,1H3,(H,28,33)(H,30,31,32)/t15-,17-,25-/m0/s1.
What are the key properties of N-[2-[(4aR,6S,8aR)-2-benzamido-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-isocyanopyridine-2-carboxamide?
N-[2-[(4aR,6S,8aR)-2-benzamido-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-isocyanopyridine-2-carboxamide has a molecular weight of 518.62 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4aR,6S,8aR)-2-benzamido-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-isocyanopyridine-2-carboxamide is sourced from PubChem (CID 123290864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).