butane;N-(4-chloro-3-furo[3,2-c]pyridin-4-ylphenyl)-4-(1,2,6-thiadiazinan-2-yl)benzamide

C27H29ClN4O2S — CID 144621480

About butane;N-(4-chloro-3-furo[3,2-c]pyridin-4-ylphenyl)-4-(1,2,6-thiadiazinan-2-yl)benzamide

butane;N-(4-chloro-3-furo[3,2-c]pyridin-4-ylphenyl)-4-(1,2,6-thiadiazinan-2-yl)benzamide (PubChem CID 144621480) has the molecular formula C27H29ClN4O2S and a molecular weight of 509.08 g/mol. Its IUPAC name is butane;N-(4-chloro-3-furo[3,2-c]pyridin-4-ylphenyl)-4-(1,2,6-thiadiazinan-2-yl)benzamide.

Molecular Properties

• Compound Name: butane;N-(4-chloro-3-furo[3,2-c]pyridin-4-ylphenyl)-4-(1,2,6-thiadiazinan-2-yl)benzamide
• PubChem CID: 144621480
• Molecular Formula: C27H29ClN4O2S
• Molecular Weight: 509.08 g/mol
• Exact Mass: 508.17
• IUPAC Name: butane;N-(4-chloro-3-furo[3,2-c]pyridin-4-ylphenyl)-4-(1,2,6-thiadiazinan-2-yl)benzamide
• SMILES: CCCC.O=C(Nc1ccc(Cl)c(-c2nccc3occc23)c1)c1ccc(N2CCCNS2)cc1
• InChI: InChI=1S/C23H19ClN4O2S.C4H10/c24-20-7-4-16(14-19(20)22-18-9-13-30-21(18)8-11-25-22)27-23(29)15-2-5-17(6-3-15)28-12-1-10-26-31-28;1-3-4-2/h2-9,11,13-14,26H,1,10,12H2,(H,27,29);3-4H2,1-2H3
• InChIKey: VNHHHYBVDIYCBM-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 70.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.08
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butane;N-(4-chloro-3-furo[3,2-c]pyridin-4-ylphenyl)-4-(1,2,6-thiadiazinan-2-yl)benzamide?

The IUPAC name of butane;N-(4-chloro-3-furo[3,2-c]pyridin-4-ylphenyl)-4-(1,2,6-thiadiazinan-2-yl)benzamide (CID 144621480) is butane;N-(4-chloro-3-furo[3,2-c]pyridin-4-ylphenyl)-4-(1,2,6-thiadiazinan-2-yl)benzamide.

What is the SMILES notation for butane;N-(4-chloro-3-furo[3,2-c]pyridin-4-ylphenyl)-4-(1,2,6-thiadiazinan-2-yl)benzamide?

The canonical SMILES for butane;N-(4-chloro-3-furo[3,2-c]pyridin-4-ylphenyl)-4-(1,2,6-thiadiazinan-2-yl)benzamide is CCCC.O=C(Nc1ccc(Cl)c(-c2nccc3occc23)c1)c1ccc(N2CCCNS2)cc1.

What is the InChIKey of butane;N-(4-chloro-3-furo[3,2-c]pyridin-4-ylphenyl)-4-(1,2,6-thiadiazinan-2-yl)benzamide?

The InChIKey is VNHHHYBVDIYCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O2S.C4H10/c24-20-7-4-16(14-19(20)22-18-9-13-30-21(18)8-11-25-22)27-23(29)15-2-5-17(6-3-15)28-12-1-10-26-31-28;1-3-4-2/h2-9,11,13-14,26H,1,10,12H2,(H,27,29);3-4H2,1-2H3.

What are the key properties of butane;N-(4-chloro-3-furo[3,2-c]pyridin-4-ylphenyl)-4-(1,2,6-thiadiazinan-2-yl)benzamide?

butane;N-(4-chloro-3-furo[3,2-c]pyridin-4-ylphenyl)-4-(1,2,6-thiadiazinan-2-yl)benzamide has a molecular weight of 509.08 g/mol, XLogP of 7.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butane;N-(4-chloro-3-furo[3,2-c]pyridin-4-ylphenyl)-4-(1,2,6-thiadiazinan-2-yl)benzamide is sourced from PubChem (CID 144621480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).