N-(4-ethylphenyl)-2-[[8-oxo-7-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide

C37H35N5O5S — CID 46370153

IUPACN-(4-ethylphenyl)-2-[[8-oxo-7-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide
SMILESCCc1ccc(NC(=O)CSc2nc3cc4c(cc3c(=O)n2Cc2ccc(C(=O)N3CCN(c5ccccc5)CC3)cc2)OCO4)cc1
InChIInChI=1S/C37H35N5O5S/c1-2-25-10-14-28(15-11-25)38-34(43)23-48-37-39-31-21-33-32(46-24-47-33)20-30(31)36(45)42(37)22-26-8-12-27(13-9-26)35(44)41-18-16-40(17-19-41)29-6-4-3-5-7-29/h3-15,20-21H,2,16-19,22-24H2,1H3,(H,38,43)
InChIKeyJBGILKRXMRVTGD-UHFFFAOYSA-N
MW661.78 g/mol
LogP5.43
Rot. Bonds9

About N-(4-ethylphenyl)-2-[[8-oxo-7-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide

N-(4-ethylphenyl)-2-[[8-oxo-7-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide (PubChem CID 46370153) has the molecular formula C37H35N5O5S and a molecular weight of 661.78 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[[8-oxo-7-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-[[8-oxo-7-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide
PubChem CID46370153
Molecular FormulaC37H35N5O5S
Molecular Weight661.78 g/mol
Exact Mass661.24
IUPAC NameN-(4-ethylphenyl)-2-[[8-oxo-7-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide
SMILESCCc1ccc(NC(=O)CSc2nc3cc4c(cc3c(=O)n2Cc2ccc(C(=O)N3CCN(c5ccccc5)CC3)cc2)OCO4)cc1
InChIInChI=1S/C37H35N5O5S/c1-2-25-10-14-28(15-11-25)38-34(43)23-48-37-39-31-21-33-32(46-24-47-33)20-30(31)36(45)42(37)22-26-8-12-27(13-9-26)35(44)41-18-16-40(17-19-41)29-6-4-3-5-7-29/h3-15,20-21H,2,16-19,22-24H2,1H3,(H,38,43)
InChIKeyJBGILKRXMRVTGD-UHFFFAOYSA-N
XLogP5.43
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.78
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(furan-2-ylmethyl)-2-[[8-oxo-7-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide
CID 46370147
6-[(2-chlorophenyl)methylsulfanyl]-7-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 46370129
6-[(2-fluorophenyl)methylsulfanyl]-7-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 46370126
N-(4-methoxyphenyl)-2-[[8-oxo-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide
CID 46369903
2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-(4-ethylphenyl)acetamide
CID 8674833
6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 15993039
N-(4-methoxyphenyl)-2-[3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3374072
2-[3-[2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 46370273
2-[[7-(1,3-benzodioxol-5-ylmethyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(4-ethylphenyl)butanamide
CID 4084019
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 7858126
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 51366847
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluoro-4-methoxyphenyl)acetamide
CID 51366882

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-[[8-oxo-7-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-ethylphenyl)-2-[[8-oxo-7-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide (CID 46370153) is N-(4-ethylphenyl)-2-[[8-oxo-7-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-[[8-oxo-7-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-ethylphenyl)-2-[[8-oxo-7-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide is CCc1ccc(NC(=O)CSc2nc3cc4c(cc3c(=O)n2Cc2ccc(C(=O)N3CCN(c5ccccc5)CC3)cc2)OCO4)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-[[8-oxo-7-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide?
The InChIKey is JBGILKRXMRVTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N5O5S/c1-2-25-10-14-28(15-11-25)38-34(43)23-48-37-39-31-21-33-32(46-24-47-33)20-30(31)36(45)42(37)22-26-8-12-27(13-9-26)35(44)41-18-16-40(17-19-41)29-6-4-3-5-7-29/h3-15,20-21H,2,16-19,22-24H2,1H3,(H,38,43).
What are the key properties of N-(4-ethylphenyl)-2-[[8-oxo-7-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide?
N-(4-ethylphenyl)-2-[[8-oxo-7-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide has a molecular weight of 661.78 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-[[8-oxo-7-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 46370153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).