3-N-cyclopentyl-8-N-(3-methylbutyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide

C22H26N4O3S2 — CID 3664422

IUPAC3-N-cyclopentyl-8-N-(3-methylbutyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide
SMILESCC(C)CCNC(=O)c1ccc2c(=O)[nH]c3c(C(=O)NC4CCCC4)sc(=S)n3c2c1
InChIInChI=1S/C22H26N4O3S2/c1-12(2)9-10-23-19(27)13-7-8-15-16(11-13)26-18(25-20(15)28)17(31-22(26)30)21(29)24-14-5-3-4-6-14/h7-8,11-12,14H,3-6,9-10H2,1-2H3,(H,23,27)(H,24,29)(H,25,28)
InChIKeyBATAARNTOMCHOB-UHFFFAOYSA-N
MW458.61 g/mol
LogP4.02
Rot. Bonds6

About 3-N-cyclopentyl-8-N-(3-methylbutyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide

3-N-cyclopentyl-8-N-(3-methylbutyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide (PubChem CID 3664422) has the molecular formula C22H26N4O3S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 3-N-cyclopentyl-8-N-(3-methylbutyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide.

Molecular Properties

Compound Name3-N-cyclopentyl-8-N-(3-methylbutyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide
PubChem CID3664422
Molecular FormulaC22H26N4O3S2
Molecular Weight458.61 g/mol
Exact Mass458.14
IUPAC Name3-N-cyclopentyl-8-N-(3-methylbutyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide
SMILESCC(C)CCNC(=O)c1ccc2c(=O)[nH]c3c(C(=O)NC4CCCC4)sc(=S)n3c2c1
InChIInChI=1S/C22H26N4O3S2/c1-12(2)9-10-23-19(27)13-7-8-15-16(11-13)26-18(25-20(15)28)17(31-22(26)30)21(29)24-14-5-3-4-6-14/h7-8,11-12,14H,3-6,9-10H2,1-2H3,(H,23,27)(H,24,29)(H,25,28)
InChIKeyBATAARNTOMCHOB-UHFFFAOYSA-N
XLogP4.02
TPSA95.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-cyclopentyl-8-N-(3-methylbutyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide?
The IUPAC name of 3-N-cyclopentyl-8-N-(3-methylbutyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide (CID 3664422) is 3-N-cyclopentyl-8-N-(3-methylbutyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide.
What is the SMILES notation for 3-N-cyclopentyl-8-N-(3-methylbutyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide?
The canonical SMILES for 3-N-cyclopentyl-8-N-(3-methylbutyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide is CC(C)CCNC(=O)c1ccc2c(=O)[nH]c3c(C(=O)NC4CCCC4)sc(=S)n3c2c1.
What is the InChIKey of 3-N-cyclopentyl-8-N-(3-methylbutyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide?
The InChIKey is BATAARNTOMCHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S2/c1-12(2)9-10-23-19(27)13-7-8-15-16(11-13)26-18(25-20(15)28)17(31-22(26)30)21(29)24-14-5-3-4-6-14/h7-8,11-12,14H,3-6,9-10H2,1-2H3,(H,23,27)(H,24,29)(H,25,28).
What are the key properties of 3-N-cyclopentyl-8-N-(3-methylbutyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide?
3-N-cyclopentyl-8-N-(3-methylbutyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide has a molecular weight of 458.61 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-cyclopentyl-8-N-(3-methylbutyl)-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide is sourced from PubChem (CID 3664422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).