2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid;N-[5-[2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]acetyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-(hydrazinecarbonyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide

C35H45N13O11S2 — CID 167712053

About 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid;N-[5-[2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]acetyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-(hydrazinecarbonyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide

2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid;N-[5-[2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]acetyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-(hydrazinecarbonyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide (PubChem CID 167712053) has the molecular formula C35H45N13O11S2 and a molecular weight of 887.96 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid;N-[5-[2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]acetyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-(hydrazinecarbonyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid;N-[5-[2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]acetyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-(hydrazinecarbonyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
• PubChem CID: 167712053
• Molecular Formula: C35H45N13O11S2
• Molecular Weight: 887.96 g/mol
• Exact Mass: 887.28
• IUPAC Name: 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid;N-[5-[2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]acetyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-(hydrazinecarbonyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
• SMILES: NNC(=O)c1cccc2nc(NC(=O)C3CC3)nn12.O=C(CN1CCS(=O)(=O)CC1)NCC(=O)c1cccc2nc(NC(=O)C3CC3)nn12.O=C(O)CN1CCS(=O)(=O)CC1
• InChI: InChI=1S/C18H22N6O5S.C11H12N6O2.C6H11NO4S/c25-14(10-19-16(26)11-23-6-8-30(28,29)9-7-23)13-2-1-3-15-20-18(22-24(13)15)21-17(27)12-4-5-12;12-15-10(19)7-2-1-3-8-13-11(16-17(7)8)14-9(18)6-4-5-6;8-6(9)5-7-1-3-12(10,11)4-2-7/h1-3,12H,4-11H2,(H,19,26)(H,21,22,27);1-3,6H,4-5,12H2,(H,15,19)(H,14,16,18);1-5H2,(H,8,9)
• InChIKey: ZZHZMHCHKGBVBV-UHFFFAOYSA-N
• XLogP: -2.41
• TPSA: 331.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.96
LogP ≤ 5	-2.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid;N-[5-[2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]acetyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-(hydrazinecarbonyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?

The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid;N-[5-[2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]acetyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-(hydrazinecarbonyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide (CID 167712053) is 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid;N-[5-[2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]acetyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-(hydrazinecarbonyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide.

What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid;N-[5-[2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]acetyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-(hydrazinecarbonyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?

The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid;N-[5-[2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]acetyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-(hydrazinecarbonyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide is NNC(=O)c1cccc2nc(NC(=O)C3CC3)nn12.O=C(CN1CCS(=O)(=O)CC1)NCC(=O)c1cccc2nc(NC(=O)C3CC3)nn12.O=C(O)CN1CCS(=O)(=O)CC1.

What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid;N-[5-[2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]acetyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-(hydrazinecarbonyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?

The InChIKey is ZZHZMHCHKGBVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O5S.C11H12N6O2.C6H11NO4S/c25-14(10-19-16(26)11-23-6-8-30(28,29)9-7-23)13-2-1-3-15-20-18(22-24(13)15)21-17(27)12-4-5-12;12-15-10(19)7-2-1-3-8-13-11(16-17(7)8)14-9(18)6-4-5-6;8-6(9)5-7-1-3-12(10,11)4-2-7/h1-3,12H,4-11H2,(H,19,26)(H,21,22,27);1-3,6H,4-5,12H2,(H,15,19)(H,14,16,18);1-5H2,(H,8,9).

What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid;N-[5-[2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]acetyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-(hydrazinecarbonyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?

2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid;N-[5-[2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]acetyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-(hydrazinecarbonyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide has a molecular weight of 887.96 g/mol, XLogP of -2.41, 12 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid;N-[5-[2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]acetyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-(hydrazinecarbonyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 167712053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).