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

C34H31N5O6S — CID 46370147

IUPACN-(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
SMILESO=C(CSc1nc2cc3c(cc2c(=O)n1Cc1ccc(C(=O)N2CCN(c4ccccc4)CC2)cc1)OCO3)NCc1ccco1
InChIInChI=1S/C34H31N5O6S/c40-31(35-19-26-7-4-16-43-26)21-46-34-36-28-18-30-29(44-22-45-30)17-27(28)33(42)39(34)20-23-8-10-24(11-9-23)32(41)38-14-12-37(13-15-38)25-5-2-1-3-6-25/h1-11,16-18H,12-15,19-22H2,(H,35,40)
InChIKeyYDUZDDBUJGQHNO-UHFFFAOYSA-N
MW637.72 g/mol
LogP4.14
Rot. Bonds9

About 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

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 (PubChem CID 46370147) has the molecular formula C34H31N5O6S and a molecular weight of 637.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID46370147
Molecular FormulaC34H31N5O6S
Molecular Weight637.72 g/mol
Exact Mass637.20
IUPAC NameN-(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
SMILESO=C(CSc1nc2cc3c(cc2c(=O)n1Cc1ccc(C(=O)N2CCN(c4ccccc4)CC2)cc1)OCO3)NCc1ccco1
InChIInChI=1S/C34H31N5O6S/c40-31(35-19-26-7-4-16-43-26)21-46-34-36-28-18-30-29(44-22-45-30)17-27(28)33(42)39(34)20-23-8-10-24(11-9-23)32(41)38-14-12-37(13-15-38)25-5-2-1-3-6-25/h1-11,16-18H,12-15,19-22H2,(H,35,40)
InChIKeyYDUZDDBUJGQHNO-UHFFFAOYSA-N
XLogP4.14
TPSA119.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.72
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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-(1,3-benzodioxol-5-ylmethyl)-4-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide
CID 46369926
N-(furan-2-ylmethyl)-4-[4-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylquinazolin-3-yl]butanamide
CID 6616251
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
4-[[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98360090
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-[(11-benzyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 2099278
6-[(3-fluorophenyl)methylsulfanyl]-7-(furan-2-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 4550925
6-[(2-fluorophenyl)methylsulfanyl]-7-(furan-2-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 5062856
3-benzyl-2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-N-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxamide
CID 46284400

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CSc1nc2cc3c(cc2c(=O)n1Cc1ccc(C(=O)N2CCN(c4ccccc4)CC2)cc1)OCO3)NCc1ccco1.
What is the InChIKey of 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?
The InChIKey is YDUZDDBUJGQHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N5O6S/c40-31(35-19-26-7-4-16-43-26)21-46-34-36-28-18-30-29(44-22-45-30)17-27(28)33(42)39(34)20-23-8-10-24(11-9-23)32(41)38-14-12-37(13-15-38)25-5-2-1-3-6-25/h1-11,16-18H,12-15,19-22H2,(H,35,40).
What are the key properties of 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?
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 has a molecular weight of 637.72 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46370147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).