N-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-5-oxo-N-phenylthiolane-3-carboxamide

C22H25N3O3S — CID 3224084

IUPACN-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-5-oxo-N-phenylthiolane-3-carboxamide
SMILESCC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)C1CSC(=O)C1)c1ccccc1
InChIInChI=1S/C22H25N3O3S/c1-22(2,3)24-20(27)19(15-9-11-23-12-10-15)25(17-7-5-4-6-8-17)21(28)16-13-18(26)29-14-16/h4-12,16,19H,13-14H2,1-3H3,(H,24,27)
InChIKeyCMDQEWDPSQLSAC-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.35
Rot. Bonds5

About N-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-5-oxo-N-phenylthiolane-3-carboxamide

N-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-5-oxo-N-phenylthiolane-3-carboxamide (PubChem CID 3224084) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-5-oxo-N-phenylthiolane-3-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-5-oxo-N-phenylthiolane-3-carboxamide
PubChem CID3224084
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-5-oxo-N-phenylthiolane-3-carboxamide
SMILESCC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)C1CSC(=O)C1)c1ccccc1
InChIInChI=1S/C22H25N3O3S/c1-22(2,3)24-20(27)19(15-9-11-23-12-10-15)25(17-7-5-4-6-8-17)21(28)16-13-18(26)29-14-16/h4-12,16,19H,13-14H2,1-3H3,(H,24,27)
InChIKeyCMDQEWDPSQLSAC-UHFFFAOYSA-N
XLogP3.35
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-5-oxo-N-phenylthiolane-3-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-5-oxo-N-phenylthiolane-3-carboxamide (CID 3224084) is N-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-5-oxo-N-phenylthiolane-3-carboxamide.
What is the SMILES notation for N-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-5-oxo-N-phenylthiolane-3-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-5-oxo-N-phenylthiolane-3-carboxamide is CC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)C1CSC(=O)C1)c1ccccc1.
What is the InChIKey of N-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-5-oxo-N-phenylthiolane-3-carboxamide?
The InChIKey is CMDQEWDPSQLSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-22(2,3)24-20(27)19(15-9-11-23-12-10-15)25(17-7-5-4-6-8-17)21(28)16-13-18(26)29-14-16/h4-12,16,19H,13-14H2,1-3H3,(H,24,27).
What are the key properties of N-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-5-oxo-N-phenylthiolane-3-carboxamide?
N-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-5-oxo-N-phenylthiolane-3-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-5-oxo-N-phenylthiolane-3-carboxamide is sourced from PubChem (CID 3224084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).