5-oxo-8-N-(4-phenylbutan-2-yl)-3-N-propan-2-yl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide

C25H26N4O3S2 — CID 22588325

IUPAC5-oxo-8-N-(4-phenylbutan-2-yl)-3-N-propan-2-yl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide
SMILESCC(C)NC(=O)c1sc(=S)n2c1[nH]c(=O)c1ccc(C(=O)NC(C)CCc3ccccc3)cc12
InChIInChI=1S/C25H26N4O3S2/c1-14(2)26-24(32)20-21-28-23(31)18-12-11-17(13-19(18)29(21)25(33)34-20)22(30)27-15(3)9-10-16-7-5-4-6-8-16/h4-8,11-15H,9-10H2,1-3H3,(H,26,32)(H,27,30)(H,28,31)
InChIKeyHYNWYUCCWFWBFR-UHFFFAOYSA-N
MW494.64 g/mol
LogP4.46
Rot. Bonds7

About 5-oxo-8-N-(4-phenylbutan-2-yl)-3-N-propan-2-yl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide

5-oxo-8-N-(4-phenylbutan-2-yl)-3-N-propan-2-yl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide (PubChem CID 22588325) has the molecular formula C25H26N4O3S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is 5-oxo-8-N-(4-phenylbutan-2-yl)-3-N-propan-2-yl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide.

Molecular Properties

Compound Name5-oxo-8-N-(4-phenylbutan-2-yl)-3-N-propan-2-yl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide
PubChem CID22588325
Molecular FormulaC25H26N4O3S2
Molecular Weight494.64 g/mol
Exact Mass494.14
IUPAC Name5-oxo-8-N-(4-phenylbutan-2-yl)-3-N-propan-2-yl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide
SMILESCC(C)NC(=O)c1sc(=S)n2c1[nH]c(=O)c1ccc(C(=O)NC(C)CCc3ccccc3)cc12
InChIInChI=1S/C25H26N4O3S2/c1-14(2)26-24(32)20-21-28-23(31)18-12-11-17(13-19(18)29(21)25(33)34-20)22(30)27-15(3)9-10-16-7-5-4-6-8-16/h4-8,11-15H,9-10H2,1-3H3,(H,26,32)(H,27,30)(H,28,31)
InChIKeyHYNWYUCCWFWBFR-UHFFFAOYSA-N
XLogP4.46
TPSA95.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-oxo-3-N,8-N-di(propan-2-yl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide
CID 6624255
3-N-cyclopentyl-8-N-(3-methylbutyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide
CID 3664422
N-[2-(4-methylphenyl)ethyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
CID 4525723
2-methyl-1,3-dioxo-N-(4-phenylbutan-2-yl)isoindole-5-carboxamide
CID 51157933
methyl 3-[(2,5-dimethoxyphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate
CID 50760550
3,4-dimethyl-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 903724
4-methoxy-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 854833
N-[(2R)-4-phenylbutan-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100704780
3,4-diethoxy-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 798797
1,3-dimethyl-2-oxo-N-[(2S)-4-phenylbutan-2-yl]quinoxaline-6-carboxamide
CID 95065728
7-chloro-N-(2-ethylphenyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
CID 50760474
1-benzyl-2,3-dimethyl-N-(4-phenylbutan-2-yl)indole-5-carboxamide
CID 20940145

Frequently Asked Questions

What is the IUPAC name of 5-oxo-8-N-(4-phenylbutan-2-yl)-3-N-propan-2-yl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide?
The IUPAC name of 5-oxo-8-N-(4-phenylbutan-2-yl)-3-N-propan-2-yl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide (CID 22588325) is 5-oxo-8-N-(4-phenylbutan-2-yl)-3-N-propan-2-yl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide.
What is the SMILES notation for 5-oxo-8-N-(4-phenylbutan-2-yl)-3-N-propan-2-yl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide?
The canonical SMILES for 5-oxo-8-N-(4-phenylbutan-2-yl)-3-N-propan-2-yl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide is CC(C)NC(=O)c1sc(=S)n2c1[nH]c(=O)c1ccc(C(=O)NC(C)CCc3ccccc3)cc12.
What is the InChIKey of 5-oxo-8-N-(4-phenylbutan-2-yl)-3-N-propan-2-yl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide?
The InChIKey is HYNWYUCCWFWBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S2/c1-14(2)26-24(32)20-21-28-23(31)18-12-11-17(13-19(18)29(21)25(33)34-20)22(30)27-15(3)9-10-16-7-5-4-6-8-16/h4-8,11-15H,9-10H2,1-3H3,(H,26,32)(H,27,30)(H,28,31).
What are the key properties of 5-oxo-8-N-(4-phenylbutan-2-yl)-3-N-propan-2-yl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide?
5-oxo-8-N-(4-phenylbutan-2-yl)-3-N-propan-2-yl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide has a molecular weight of 494.64 g/mol, XLogP of 4.46, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-8-N-(4-phenylbutan-2-yl)-3-N-propan-2-yl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide is sourced from PubChem (CID 22588325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).