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

C23H22F2N6O3S2 — CID 118435577

About 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

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 (PubChem CID 118435577) has the molecular formula C23H22F2N6O3S2 and a molecular weight of 532.60 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 118435577
• Molecular Formula: C23H22F2N6O3S2
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.12
• IUPAC Name: 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
• SMILES: C[C@H]1C[C@H]2CSC(NC(=O)c3ccccc3)=NC2(c2nc(NC(=O)c3ccn(C(F)F)n3)cs2)CO1
• InChI: InChI=1S/C23H22F2N6O3S2/c1-13-9-15-10-36-22(28-18(32)14-5-3-2-4-6-14)29-23(15,12-34-13)20-27-17(11-35-20)26-19(33)16-7-8-31(30-16)21(24)25/h2-8,11,13,15,21H,9-10,12H2,1H3,(H,26,33)(H,28,29,32)/t13-,15-,23?/m0/s1
• InChIKey: AVLYAPGHFXDKHL-QIBYPSQBSA-N
• XLogP: 4.14
• TPSA: 110.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C[C@H]1C[C@H]2CSC(NC(=O)c3ccccc3)=NC2(c2nc(NC(=O)c3ccn(C(F)F)n3)cs2)CO1.

What is the InChIKey of 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?

The InChIKey is AVLYAPGHFXDKHL-QIBYPSQBSA-N. The full InChI is InChI=1S/C23H22F2N6O3S2/c1-13-9-15-10-36-22(28-18(32)14-5-3-2-4-6-14)29-23(15,12-34-13)20-27-17(11-35-20)26-19(33)16-7-8-31(30-16)21(24)25/h2-8,11,13,15,21H,9-10,12H2,1H3,(H,26,33)(H,28,29,32)/t13-,15-,23?/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 532.60 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 118435577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).