2-(1-adamantyl)-N-[2-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl]acetamide

C20H31N3O5S — CID 8939427

IUPAC2-(1-adamantyl)-N-[2-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)NNC(=O)C[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H31N3O5S/c24-17(6-13-1-2-29(27,28)12-13)22-23-19(26)11-21-18(25)10-20-7-14-3-15(8-20)5-16(4-14)9-20/h13-16H,1-12H2,(H,21,25)(H,22,24)(H,23,26)/t13-,14?,15?,16?,20?/m1/s1
InChIKeyWCRIEXHGRREJQZ-XXWNAHEMSA-N
MW425.55 g/mol
LogP0.68
Rot. Bonds6

About 2-(1-adamantyl)-N-[2-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl]acetamide

2-(1-adamantyl)-N-[2-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl]acetamide (PubChem CID 8939427) has the molecular formula C20H31N3O5S and a molecular weight of 425.55 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[2-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[2-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl]acetamide
PubChem CID8939427
Molecular FormulaC20H31N3O5S
Molecular Weight425.55 g/mol
Exact Mass425.20
IUPAC Name2-(1-adamantyl)-N-[2-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)NNC(=O)C[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H31N3O5S/c24-17(6-13-1-2-29(27,28)12-13)22-23-19(26)11-21-18(25)10-20-7-14-3-15(8-20)5-16(4-14)9-20/h13-16H,1-12H2,(H,21,25)(H,22,24)(H,23,26)/t13-,14?,15?,16?,20?/m1/s1
InChIKeyWCRIEXHGRREJQZ-XXWNAHEMSA-N
XLogP0.68
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 50.68
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-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[2-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl]acetamide (CID 8939427) is 2-(1-adamantyl)-N-[2-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[2-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[2-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)NNC(=O)C[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1-adamantyl)-N-[2-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl]acetamide?
The InChIKey is WCRIEXHGRREJQZ-XXWNAHEMSA-N. The full InChI is InChI=1S/C20H31N3O5S/c24-17(6-13-1-2-29(27,28)12-13)22-23-19(26)11-21-18(25)10-20-7-14-3-15(8-20)5-16(4-14)9-20/h13-16H,1-12H2,(H,21,25)(H,22,24)(H,23,26)/t13-,14?,15?,16?,20?/m1/s1.
What are the key properties of 2-(1-adamantyl)-N-[2-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl]acetamide?
2-(1-adamantyl)-N-[2-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl]acetamide has a molecular weight of 425.55 g/mol, XLogP of 0.68, 6 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-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl]acetamide is sourced from PubChem (CID 8939427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).