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

C29H29N5O4S2 — CID 126715675

About 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

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 (PubChem CID 126715675) has the molecular formula C29H29N5O4S2 and a molecular weight of 575.72 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 126715675
• Molecular Formula: C29H29N5O4S2
• Molecular Weight: 575.72 g/mol
• Exact Mass: 575.17
• IUPAC Name: 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
• SMILES: CC#CCOc1ccc(C(=O)Nc2csc(C34COC(C)(C)C[C@@H]3CSC(NC(=O)c3ccccc3)=N4)n2)nc1
• InChI: InChI=1S/C29H29N5O4S2/c1-4-5-13-37-21-11-12-22(30-15-21)25(36)31-23-17-39-26(32-23)29-18-38-28(2,3)14-20(29)16-40-27(34-29)33-24(35)19-9-7-6-8-10-19/h6-12,15,17,20H,13-14,16,18H2,1-3H3,(H,31,36)(H,33,34,35)/t20-,29?/m1/s1
• InChIKey: BYTYWFIPXOEHJV-CUXXENAFSA-N
• XLogP: 4.74
• TPSA: 114.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.72
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC#CCOc1ccc(C(=O)Nc2csc(C34COC(C)(C)C[C@@H]3CSC(NC(=O)c3ccccc3)=N4)n2)nc1.

What is the InChIKey of 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?

The InChIKey is BYTYWFIPXOEHJV-CUXXENAFSA-N. The full InChI is InChI=1S/C29H29N5O4S2/c1-4-5-13-37-21-11-12-22(30-15-21)25(36)31-23-17-39-26(32-23)29-18-38-28(2,3)14-20(29)16-40-27(34-29)33-24(35)19-9-7-6-8-10-19/h6-12,15,17,20H,13-14,16,18H2,1-3H3,(H,31,36)(H,33,34,35)/t20-,29?/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 575.72 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 126715675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).