3-N-cyclopentyl-8-N-[(2-methoxyphenyl)methyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide

C25H24N4O4S2 — CID 3664420

IUPAC3-N-cyclopentyl-8-N-[(2-methoxyphenyl)methyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide
SMILESCOc1ccccc1CNC(=O)c1ccc2c(=O)[nH]c3c(C(=O)NC4CCCC4)sc(=S)n3c2c1
InChIInChI=1S/C25H24N4O4S2/c1-33-19-9-5-2-6-15(19)13-26-22(30)14-10-11-17-18(12-14)29-21(28-23(17)31)20(35-25(29)34)24(32)27-16-7-3-4-8-16/h2,5-6,9-12,16H,3-4,7-8,13H2,1H3,(H,26,30)(H,27,32)(H,28,31)
InChIKeyCIFWNYMCLKWAFJ-UHFFFAOYSA-N
MW508.63 g/mol
LogP4.18
Rot. Bonds6

About 3-N-cyclopentyl-8-N-[(2-methoxyphenyl)methyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide

3-N-cyclopentyl-8-N-[(2-methoxyphenyl)methyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide (PubChem CID 3664420) has the molecular formula C25H24N4O4S2 and a molecular weight of 508.63 g/mol. Its IUPAC name is 3-N-cyclopentyl-8-N-[(2-methoxyphenyl)methyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide.

Molecular Properties

Compound Name3-N-cyclopentyl-8-N-[(2-methoxyphenyl)methyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide
PubChem CID3664420
Molecular FormulaC25H24N4O4S2
Molecular Weight508.63 g/mol
Exact Mass508.12
IUPAC Name3-N-cyclopentyl-8-N-[(2-methoxyphenyl)methyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide
SMILESCOc1ccccc1CNC(=O)c1ccc2c(=O)[nH]c3c(C(=O)NC4CCCC4)sc(=S)n3c2c1
InChIInChI=1S/C25H24N4O4S2/c1-33-19-9-5-2-6-15(19)13-26-22(30)14-10-11-17-18(12-14)29-21(28-23(17)31)20(35-25(29)34)24(32)27-16-7-3-4-8-16/h2,5-6,9-12,16H,3-4,7-8,13H2,1H3,(H,26,30)(H,27,32)(H,28,31)
InChIKeyCIFWNYMCLKWAFJ-UHFFFAOYSA-N
XLogP4.18
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.63
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-N-cyclopentyl-8-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide
CID 46369215
7-bromo-N-[(2-methoxyphenyl)methyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
CID 50761634
8-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-3-N-(oxolan-2-ylmethyl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide
CID 46369214
3-N-cyclohexyl-1-N-[(2-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
CID 109052154
methyl 3-[(2,5-dimethoxyphenyl)carbamoyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-8-carboxylate
CID 50760550
N-[(2-methoxyphenyl)methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27252855
(6aS)-N-[(2-methoxyphenyl)methyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 92726254
N-cyclohexyl-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4654533
N-[(2-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3324304
4-N-cyclohexyl-1-N-[(2-methoxyphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109146102
3-(cyclopentylsulfamoyl)-N-[(2-methoxyphenyl)methyl]benzamide
CID 46581452
2-(cyclohexylcarbamoylamino)-N-[(2-methoxyphenyl)methyl]acetamide
CID 112992729

Frequently Asked Questions

What is the IUPAC name of 3-N-cyclopentyl-8-N-[(2-methoxyphenyl)methyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide?
The IUPAC name of 3-N-cyclopentyl-8-N-[(2-methoxyphenyl)methyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide (CID 3664420) is 3-N-cyclopentyl-8-N-[(2-methoxyphenyl)methyl]-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-[(2-methoxyphenyl)methyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide?
The canonical SMILES for 3-N-cyclopentyl-8-N-[(2-methoxyphenyl)methyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide is COc1ccccc1CNC(=O)c1ccc2c(=O)[nH]c3c(C(=O)NC4CCCC4)sc(=S)n3c2c1.
What is the InChIKey of 3-N-cyclopentyl-8-N-[(2-methoxyphenyl)methyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide?
The InChIKey is CIFWNYMCLKWAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4S2/c1-33-19-9-5-2-6-15(19)13-26-22(30)14-10-11-17-18(12-14)29-21(28-23(17)31)20(35-25(29)34)24(32)27-16-7-3-4-8-16/h2,5-6,9-12,16H,3-4,7-8,13H2,1H3,(H,26,30)(H,27,32)(H,28,31).
What are the key properties of 3-N-cyclopentyl-8-N-[(2-methoxyphenyl)methyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide?
3-N-cyclopentyl-8-N-[(2-methoxyphenyl)methyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide has a molecular weight of 508.63 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-cyclopentyl-8-N-[(2-methoxyphenyl)methyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide is sourced from PubChem (CID 3664420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).