N-[(5-methylfuran-2-yl)methyl]-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide

C22H20N4O2S — CID 4103458

IUPACN-[(5-methylfuran-2-yl)methyl]-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide
SMILESCc1ccc(CNC(=O)c2ccc(CNc3nc(=S)[nH]c4ccccc34)cc2)o1
InChIInChI=1S/C22H20N4O2S/c1-14-6-11-17(28-14)13-24-21(27)16-9-7-15(8-10-16)12-23-20-18-4-2-3-5-19(18)25-22(29)26-20/h2-11H,12-13H2,1H3,(H,24,27)(H2,23,25,26,29)
InChIKeyRMGRCYZANUJOKQ-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.74
Rot. Bonds6

About N-[(5-methylfuran-2-yl)methyl]-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide

N-[(5-methylfuran-2-yl)methyl]-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide (PubChem CID 4103458) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is N-[(5-methylfuran-2-yl)methyl]-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-[(5-methylfuran-2-yl)methyl]-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide
PubChem CID4103458
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC NameN-[(5-methylfuran-2-yl)methyl]-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide
SMILESCc1ccc(CNC(=O)c2ccc(CNc3nc(=S)[nH]c4ccccc34)cc2)o1
InChIInChI=1S/C22H20N4O2S/c1-14-6-11-17(28-14)13-24-21(27)16-9-7-15(8-10-16)12-23-20-18-4-2-3-5-19(18)25-22(29)26-20/h2-11H,12-13H2,1H3,(H,24,27)(H2,23,25,26,29)
InChIKeyRMGRCYZANUJOKQ-UHFFFAOYSA-N
XLogP4.74
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide
CID 4108526
1-[1-[4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzoyl]piperidin-4-yl]piperidine-4-carboxamide
CID 126479214
4-chloro-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 110731652
2-(4-carbamothioylphenyl)-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 63613534
4-[(4-benzyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 53135627
3,4-dichloro-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 110731633
6-(methylamino)-N-[(5-methylfuran-2-yl)methyl]pyridine-3-carboxamide
CID 62523594
ethyl 5-[(1H-indazole-3-carbonylamino)methyl]furan-2-carboxylate
CID 71976298
4-(pyridin-2-ylmethylamino)-1H-quinazoline-2-thione
CID 18592732
4-N-[(5-methylfuran-2-yl)methyl]-1H-benzimidazole-2,4-dicarboxamide
CID 68972436
N-[(5-methylfuran-2-yl)methyl]-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
CID 53082336
2-chloro-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 110731650

Frequently Asked Questions

What is the IUPAC name of N-[(5-methylfuran-2-yl)methyl]-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide?
The IUPAC name of N-[(5-methylfuran-2-yl)methyl]-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide (CID 4103458) is N-[(5-methylfuran-2-yl)methyl]-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide.
What is the SMILES notation for N-[(5-methylfuran-2-yl)methyl]-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide?
The canonical SMILES for N-[(5-methylfuran-2-yl)methyl]-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide is Cc1ccc(CNC(=O)c2ccc(CNc3nc(=S)[nH]c4ccccc34)cc2)o1.
What is the InChIKey of N-[(5-methylfuran-2-yl)methyl]-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide?
The InChIKey is RMGRCYZANUJOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-14-6-11-17(28-14)13-24-21(27)16-9-7-15(8-10-16)12-23-20-18-4-2-3-5-19(18)25-22(29)26-20/h2-11H,12-13H2,1H3,(H,24,27)(H2,23,25,26,29).
What are the key properties of N-[(5-methylfuran-2-yl)methyl]-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide?
N-[(5-methylfuran-2-yl)methyl]-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide has a molecular weight of 404.50 g/mol, XLogP of 4.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylfuran-2-yl)methyl]-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide is sourced from PubChem (CID 4103458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).