N-[3-methyl-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]pyridine-2-carboxamide

C21H23N5O4S — CID 19584967

IUPACN-[3-methyl-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]pyridine-2-carboxamide
SMILESCCCOc1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2NC(=O)c2ccccn2)cc1
InChIInChI=1S/C21H23N5O4S/c1-3-12-30-15-9-7-14(8-10-15)23-18(27)13-17-20(29)25(2)21(31)26(17)24-19(28)16-6-4-5-11-22-16/h4-11,17H,3,12-13H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyTXOOTUKPOJFDCN-UHFFFAOYSA-N
MW441.51 g/mol
LogP1.97
Rot. Bonds8

About N-[3-methyl-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]pyridine-2-carboxamide

N-[3-methyl-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]pyridine-2-carboxamide (PubChem CID 19584967) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is N-[3-methyl-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-methyl-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]pyridine-2-carboxamide
PubChem CID19584967
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC NameN-[3-methyl-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]pyridine-2-carboxamide
SMILESCCCOc1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2NC(=O)c2ccccn2)cc1
InChIInChI=1S/C21H23N5O4S/c1-3-12-30-15-9-7-14(8-10-15)23-18(27)13-17-20(29)25(2)21(31)26(17)24-19(28)16-6-4-5-11-22-16/h4-11,17H,3,12-13H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyTXOOTUKPOJFDCN-UHFFFAOYSA-N
XLogP1.97
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(5R)-3-ethyl-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 26801968
4-chloro-N-[4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-3-phenyl-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 4116473
N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]furan-2-carboxamide
CID 19584978
4-chloro-N-[3-(4-chlorophenyl)-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 4577828
N-[5-[2-(3-ethoxyanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 4195389
N-[3-(4-chlorophenyl)-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]-3-methoxybenzamide
CID 4027935
N-(4-hexoxyphenyl)pyridine-2-carboxamide
CID 17353110
methyl 4-[[2-[3-[(4-chlorobenzoyl)amino]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 3263367
2-[1-benzyl-3-[(4-fluorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
CID 3822543
N-[5-[2-(4-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclopropanecarboxamide
CID 19584823
2-[(4R)-5-oxo-1-phenyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
CID 7613748
2-[1-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
CID 4112351

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]pyridine-2-carboxamide?
The IUPAC name of N-[3-methyl-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]pyridine-2-carboxamide (CID 19584967) is N-[3-methyl-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-methyl-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[3-methyl-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]pyridine-2-carboxamide is CCCOc1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2NC(=O)c2ccccn2)cc1.
What is the InChIKey of N-[3-methyl-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]pyridine-2-carboxamide?
The InChIKey is TXOOTUKPOJFDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-3-12-30-15-9-7-14(8-10-15)23-18(27)13-17-20(29)25(2)21(31)26(17)24-19(28)16-6-4-5-11-22-16/h4-11,17H,3,12-13H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of N-[3-methyl-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]pyridine-2-carboxamide?
N-[3-methyl-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]pyridine-2-carboxamide has a molecular weight of 441.51 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 19584967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).