N-(2-methoxyethyl)-2-[4-oxo-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]quinazolin-2-yl]sulfanylacetamide

C26H31N5O4S — CID 4569711

IUPACN-(2-methoxyethyl)-2-[4-oxo-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]quinazolin-2-yl]sulfanylacetamide
SMILESCOCCNC(=O)CSc1nc2ccccc2c(=O)n1CCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H31N5O4S/c1-35-18-12-27-23(32)19-36-26-28-22-10-6-5-9-21(22)25(34)31(26)13-11-24(33)30-16-14-29(15-17-30)20-7-3-2-4-8-20/h2-10H,11-19H2,1H3,(H,27,32)
InChIKeyYPWILMHKSNRXSW-UHFFFAOYSA-N
MW509.63 g/mol
LogP1.99
Rot. Bonds10

About N-(2-methoxyethyl)-2-[4-oxo-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]quinazolin-2-yl]sulfanylacetamide

N-(2-methoxyethyl)-2-[4-oxo-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]quinazolin-2-yl]sulfanylacetamide (PubChem CID 4569711) has the molecular formula C26H31N5O4S and a molecular weight of 509.63 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[4-oxo-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]quinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-[4-oxo-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]quinazolin-2-yl]sulfanylacetamide
PubChem CID4569711
Molecular FormulaC26H31N5O4S
Molecular Weight509.63 g/mol
Exact Mass509.21
IUPAC NameN-(2-methoxyethyl)-2-[4-oxo-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]quinazolin-2-yl]sulfanylacetamide
SMILESCOCCNC(=O)CSc1nc2ccccc2c(=O)n1CCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H31N5O4S/c1-35-18-12-27-23(32)19-36-26-28-22-10-6-5-9-21(22)25(34)31(26)13-11-24(33)30-16-14-29(15-17-30)20-7-3-2-4-8-20/h2-10H,11-19H2,1H3,(H,27,32)
InChIKeyYPWILMHKSNRXSW-UHFFFAOYSA-N
XLogP1.99
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-acetamidoethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 4093102
2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3-propylquinazolin-4-one
CID 2481575
2-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 6616238
3-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 4812097
N-(2-methoxyethyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 8634205
N-(4-methoxyphenyl)-2-[4-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide
CID 3239130
2-(3-anilino-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methoxyethyl)acetamide
CID 17420196
2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 2084922
2-[3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 7581120
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
N-(furan-2-ylmethyl)-4-[4-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylquinazolin-3-yl]butanamide
CID 6616251
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanamide
CID 46369792

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[4-oxo-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]quinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2-methoxyethyl)-2-[4-oxo-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]quinazolin-2-yl]sulfanylacetamide (CID 4569711) is N-(2-methoxyethyl)-2-[4-oxo-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]quinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-methoxyethyl)-2-[4-oxo-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]quinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2-methoxyethyl)-2-[4-oxo-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]quinazolin-2-yl]sulfanylacetamide is COCCNC(=O)CSc1nc2ccccc2c(=O)n1CCC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of N-(2-methoxyethyl)-2-[4-oxo-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]quinazolin-2-yl]sulfanylacetamide?
The InChIKey is YPWILMHKSNRXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4S/c1-35-18-12-27-23(32)19-36-26-28-22-10-6-5-9-21(22)25(34)31(26)13-11-24(33)30-16-14-29(15-17-30)20-7-3-2-4-8-20/h2-10H,11-19H2,1H3,(H,27,32).
What are the key properties of N-(2-methoxyethyl)-2-[4-oxo-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]quinazolin-2-yl]sulfanylacetamide?
N-(2-methoxyethyl)-2-[4-oxo-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]quinazolin-2-yl]sulfanylacetamide has a molecular weight of 509.63 g/mol, XLogP of 1.99, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-[4-oxo-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]quinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 4569711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).