2-(1-adamantyl)-N-[2-[2-[(3S)-1,1-dioxothiolane-3-carbonyl]hydrazinyl]-2-oxoethyl]acetamide

C19H29N3O5S — CID 9083109

IUPAC2-(1-adamantyl)-N-[2-[2-[(3S)-1,1-dioxothiolane-3-carbonyl]hydrazinyl]-2-oxoethyl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)NNC(=O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H29N3O5S/c23-16(9-19-6-12-3-13(7-19)5-14(4-12)8-19)20-10-17(24)21-22-18(25)15-1-2-28(26,27)11-15/h12-15H,1-11H2,(H,20,23)(H,21,24)(H,22,25)/t12?,13?,14?,15-,19?/m1/s1
InChIKeyMNGNEGLAHOIVAR-BCFZYGEVSA-N
MW411.52 g/mol
LogP0.29
Rot. Bonds5

About 2-(1-adamantyl)-N-[2-[2-[(3S)-1,1-dioxothiolane-3-carbonyl]hydrazinyl]-2-oxoethyl]acetamide

2-(1-adamantyl)-N-[2-[2-[(3S)-1,1-dioxothiolane-3-carbonyl]hydrazinyl]-2-oxoethyl]acetamide (PubChem CID 9083109) has the molecular formula C19H29N3O5S and a molecular weight of 411.52 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[2-[2-[(3S)-1,1-dioxothiolane-3-carbonyl]hydrazinyl]-2-oxoethyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[2-[2-[(3S)-1,1-dioxothiolane-3-carbonyl]hydrazinyl]-2-oxoethyl]acetamide
PubChem CID9083109
Molecular FormulaC19H29N3O5S
Molecular Weight411.52 g/mol
Exact Mass411.18
IUPAC Name2-(1-adamantyl)-N-[2-[2-[(3S)-1,1-dioxothiolane-3-carbonyl]hydrazinyl]-2-oxoethyl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)NNC(=O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H29N3O5S/c23-16(9-19-6-12-3-13(7-19)5-14(4-12)8-19)20-10-17(24)21-22-18(25)15-1-2-28(26,27)11-15/h12-15H,1-11H2,(H,20,23)(H,21,24)(H,22,25)/t12?,13?,14?,15-,19?/m1/s1
InChIKeyMNGNEGLAHOIVAR-BCFZYGEVSA-N
XLogP0.29
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[2-[2-[(3S)-1,1-dioxothiolane-3-carbonyl]hydrazinyl]-2-oxoethyl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[2-[2-[(3S)-1,1-dioxothiolane-3-carbonyl]hydrazinyl]-2-oxoethyl]acetamide (CID 9083109) is 2-(1-adamantyl)-N-[2-[2-[(3S)-1,1-dioxothiolane-3-carbonyl]hydrazinyl]-2-oxoethyl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[2-[2-[(3S)-1,1-dioxothiolane-3-carbonyl]hydrazinyl]-2-oxoethyl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[2-[2-[(3S)-1,1-dioxothiolane-3-carbonyl]hydrazinyl]-2-oxoethyl]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)NNC(=O)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1-adamantyl)-N-[2-[2-[(3S)-1,1-dioxothiolane-3-carbonyl]hydrazinyl]-2-oxoethyl]acetamide?
The InChIKey is MNGNEGLAHOIVAR-BCFZYGEVSA-N. The full InChI is InChI=1S/C19H29N3O5S/c23-16(9-19-6-12-3-13(7-19)5-14(4-12)8-19)20-10-17(24)21-22-18(25)15-1-2-28(26,27)11-15/h12-15H,1-11H2,(H,20,23)(H,21,24)(H,22,25)/t12?,13?,14?,15-,19?/m1/s1.
What are the key properties of 2-(1-adamantyl)-N-[2-[2-[(3S)-1,1-dioxothiolane-3-carbonyl]hydrazinyl]-2-oxoethyl]acetamide?
2-(1-adamantyl)-N-[2-[2-[(3S)-1,1-dioxothiolane-3-carbonyl]hydrazinyl]-2-oxoethyl]acetamide has a molecular weight of 411.52 g/mol, XLogP of 0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[2-[2-[(3S)-1,1-dioxothiolane-3-carbonyl]hydrazinyl]-2-oxoethyl]acetamide is sourced from PubChem (CID 9083109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).