N-[(1R)-3-[(2Z)-2-[(5R)-3-benzyl-5-methyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cycloheptanecarboxamide

C27H38N4O4S — CID 87150473

About N-[(1R)-3-[(2Z)-2-[(5R)-3-benzyl-5-methyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cycloheptanecarboxamide

N-[(1R)-3-[(2Z)-2-[(5R)-3-benzyl-5-methyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cycloheptanecarboxamide (PubChem CID 87150473) has the molecular formula C27H38N4O4S and a molecular weight of 514.69 g/mol. Its IUPAC name is N-[(1R)-3-[(2Z)-2-[(5R)-3-benzyl-5-methyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cycloheptanecarboxamide.

Molecular Properties

• Compound Name: N-[(1R)-3-[(2Z)-2-[(5R)-3-benzyl-5-methyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cycloheptanecarboxamide
• PubChem CID: 87150473
• Molecular Formula: C27H38N4O4S
• Molecular Weight: 514.69 g/mol
• Exact Mass: 514.26
• IUPAC Name: N-[(1R)-3-[(2Z)-2-[(5R)-3-benzyl-5-methyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cycloheptanecarboxamide
• SMILES: C[C@@H]1CN(Cc2ccccc2)/C(=N/NC(=O)C(=O)[C@H](NC(=O)C2CCCCCC2)C2CCOCC2)S1
• InChI: InChI=1S/C27H38N4O4S/c1-19-17-31(18-20-9-5-4-6-10-20)27(36-19)30-29-26(34)24(32)23(21-13-15-35-16-14-21)28-25(33)22-11-7-2-3-8-12-22/h4-6,9-10,19,21-23H,2-3,7-8,11-18H2,1H3,(H,28,33)(H,29,34)/b30-27-/t19-,23-/m1/s1
• InChIKey: VEWGPPOFSADXOK-CATZLHAKSA-N
• XLogP: 3.46
• TPSA: 100.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.69
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-[(2Z)-2-[(5R)-3-benzyl-5-methyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cycloheptanecarboxamide?

The IUPAC name of N-[(1R)-3-[(2Z)-2-[(5R)-3-benzyl-5-methyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cycloheptanecarboxamide (CID 87150473) is N-[(1R)-3-[(2Z)-2-[(5R)-3-benzyl-5-methyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cycloheptanecarboxamide.

What is the SMILES notation for N-[(1R)-3-[(2Z)-2-[(5R)-3-benzyl-5-methyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cycloheptanecarboxamide?

The canonical SMILES for N-[(1R)-3-[(2Z)-2-[(5R)-3-benzyl-5-methyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cycloheptanecarboxamide is C[C@@H]1CN(Cc2ccccc2)/C(=N/NC(=O)C(=O)[C@H](NC(=O)C2CCCCCC2)C2CCOCC2)S1.

What is the InChIKey of N-[(1R)-3-[(2Z)-2-[(5R)-3-benzyl-5-methyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cycloheptanecarboxamide?

The InChIKey is VEWGPPOFSADXOK-CATZLHAKSA-N. The full InChI is InChI=1S/C27H38N4O4S/c1-19-17-31(18-20-9-5-4-6-10-20)27(36-19)30-29-26(34)24(32)23(21-13-15-35-16-14-21)28-25(33)22-11-7-2-3-8-12-22/h4-6,9-10,19,21-23H,2-3,7-8,11-18H2,1H3,(H,28,33)(H,29,34)/b30-27-/t19-,23-/m1/s1.

What are the key properties of N-[(1R)-3-[(2Z)-2-[(5R)-3-benzyl-5-methyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cycloheptanecarboxamide?

N-[(1R)-3-[(2Z)-2-[(5R)-3-benzyl-5-methyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cycloheptanecarboxamide has a molecular weight of 514.69 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-3-[(2Z)-2-[(5R)-3-benzyl-5-methyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cycloheptanecarboxamide is sourced from PubChem (CID 87150473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).