N-[(1S)-3-[2-[(7aR)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide

C21H32N4O4S — CID 66784883

About N-[(1S)-3-[2-[(7aR)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide

N-[(1S)-3-[2-[(7aR)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide (PubChem CID 66784883) has the molecular formula C21H32N4O4S and a molecular weight of 436.58 g/mol. Its IUPAC name is N-[(1S)-3-[2-[(7aR)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[(1S)-3-[2-[(7aR)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide
• PubChem CID: 66784883
• Molecular Formula: C21H32N4O4S
• Molecular Weight: 436.58 g/mol
• Exact Mass: 436.21
• IUPAC Name: N-[(1S)-3-[2-[(7aR)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide
• SMILES: O=C(NN=C1SC[C@H]2CCCN12)C(=O)[C@@H](NC(=O)C1CCCCC1)C1CCOCC1
• InChI: InChI=1S/C21H32N4O4S/c26-18(20(28)23-24-21-25-10-4-7-16(25)13-30-21)17(14-8-11-29-12-9-14)22-19(27)15-5-2-1-3-6-15/h14-17H,1-13H2,(H,22,27)(H,23,28)/t16-,17+/m1/s1
• InChIKey: RVBLSQIPWFXQRB-SJORKVTESA-N
• XLogP: 1.65
• TPSA: 100.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.58
LogP ≤ 5	1.65
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-[(1S)-3-[2-[(7aR)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide?

The IUPAC name of N-[(1S)-3-[2-[(7aR)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide (CID 66784883) is N-[(1S)-3-[2-[(7aR)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[(1S)-3-[2-[(7aR)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide?

The canonical SMILES for N-[(1S)-3-[2-[(7aR)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide is O=C(NN=C1SC[C@H]2CCCN12)C(=O)[C@@H](NC(=O)C1CCCCC1)C1CCOCC1.

What is the InChIKey of N-[(1S)-3-[2-[(7aR)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide?

The InChIKey is RVBLSQIPWFXQRB-SJORKVTESA-N. The full InChI is InChI=1S/C21H32N4O4S/c26-18(20(28)23-24-21-25-10-4-7-16(25)13-30-21)17(14-8-11-29-12-9-14)22-19(27)15-5-2-1-3-6-15/h14-17H,1-13H2,(H,22,27)(H,23,28)/t16-,17+/m1/s1.

What are the key properties of N-[(1S)-3-[2-[(7aR)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide?

N-[(1S)-3-[2-[(7aR)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide has a molecular weight of 436.58 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-[2-[(7aR)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]hydrazinyl]-1-(oxan-4-yl)-2,3-dioxopropyl]cyclohexanecarboxamide is sourced from PubChem (CID 66784883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).