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

C22H25N5O4S2 — CID 22588342

IUPAC5-oxo-8-N-[3-(2-oxopyrrolidin-1-yl)propyl]-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)NCCCN3CCCC3=O)cc12
InChIInChI=1S/C22H25N5O4S2/c1-12(2)24-21(31)17-18-25-20(30)14-7-6-13(11-15(14)27(18)22(32)33-17)19(29)23-8-4-10-26-9-3-5-16(26)28/h6-7,11-12H,3-5,8-10H2,1-2H3,(H,23,29)(H,24,31)(H,25,30)
InChIKeyZHSMWELCJGZBKA-UHFFFAOYSA-N
MW487.61 g/mol
LogP2.45
Rot. Bonds7

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

5-oxo-8-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-N-propan-2-yl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide (PubChem CID 22588342) has the molecular formula C22H25N5O4S2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 5-oxo-8-N-[3-(2-oxopyrrolidin-1-yl)propyl]-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-[3-(2-oxopyrrolidin-1-yl)propyl]-3-N-propan-2-yl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide
PubChem CID22588342
Molecular FormulaC22H25N5O4S2
Molecular Weight487.61 g/mol
Exact Mass487.13
IUPAC Name5-oxo-8-N-[3-(2-oxopyrrolidin-1-yl)propyl]-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)NCCCN3CCCC3=O)cc12
InChIInChI=1S/C22H25N5O4S2/c1-12(2)24-21(31)17-18-25-20(30)14-7-6-13(11-15(14)27(18)22(32)33-17)19(29)23-8-4-10-26-9-3-5-16(26)28/h6-7,11-12H,3-5,8-10H2,1-2H3,(H,23,29)(H,24,31)(H,25,30)
InChIKeyZHSMWELCJGZBKA-UHFFFAOYSA-N
XLogP2.45
TPSA115.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]naphthalene-2-carboxamide
CID 24949519
methyl 3-(benzylcarbamoyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate
CID 50760468
(6S)-6-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 9119789
3-acetamido-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 30482762
methyl 3-[(3-methylphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate
CID 5048011
5-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-3-carboxamide
CID 2225281
3-chloro-4-iodo-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 103734648
7-methyl-5-oxo-N-pentyl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
CID 50762026
4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 17462432
4-(dimethylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 4789496
5-methoxy-3-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-indole-2-carboxamide
CID 4971080
4-methylsulfinyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 86983246

Frequently Asked Questions

What is the IUPAC name of 5-oxo-8-N-[3-(2-oxopyrrolidin-1-yl)propyl]-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-[3-(2-oxopyrrolidin-1-yl)propyl]-3-N-propan-2-yl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide (CID 22588342) is 5-oxo-8-N-[3-(2-oxopyrrolidin-1-yl)propyl]-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-[3-(2-oxopyrrolidin-1-yl)propyl]-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-[3-(2-oxopyrrolidin-1-yl)propyl]-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)NCCCN3CCCC3=O)cc12.
What is the InChIKey of 5-oxo-8-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-N-propan-2-yl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide?
The InChIKey is ZHSMWELCJGZBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S2/c1-12(2)24-21(31)17-18-25-20(30)14-7-6-13(11-15(14)27(18)22(32)33-17)19(29)23-8-4-10-26-9-3-5-16(26)28/h6-7,11-12H,3-5,8-10H2,1-2H3,(H,23,29)(H,24,31)(H,25,30).
What are the key properties of 5-oxo-8-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-N-propan-2-yl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide?
5-oxo-8-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-N-propan-2-yl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide has a molecular weight of 487.61 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-8-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-N-propan-2-yl-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide is sourced from PubChem (CID 22588342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).