3-amino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]quinazolin-4-one

C22H27N5O2S — CID 10717287

IUPAC3-amino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]quinazolin-4-one
SMILESCOc1ccccc1N1CCN(CCCSc2nc3ccccc3c(=O)n2N)CC1
InChIInChI=1S/C22H27N5O2S/c1-29-20-10-5-4-9-19(20)26-14-12-25(13-15-26)11-6-16-30-22-24-18-8-3-2-7-17(18)21(28)27(22)23/h2-5,7-10H,6,11-16,23H2,1H3
InChIKeyHZNHEMVTHOZKDB-UHFFFAOYSA-N
MW425.56 g/mol
LogP2.42
Rot. Bonds7

About 3-amino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]quinazolin-4-one

3-amino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]quinazolin-4-one (PubChem CID 10717287) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 3-amino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-amino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]quinazolin-4-one
PubChem CID10717287
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name3-amino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]quinazolin-4-one
SMILESCOc1ccccc1N1CCN(CCCSc2nc3ccccc3c(=O)n2N)CC1
InChIInChI=1S/C22H27N5O2S/c1-29-20-10-5-4-9-19(20)26-14-12-25(13-15-26)11-6-16-30-22-24-18-8-3-2-7-17(18)21(28)27(22)23/h2-5,7-10H,6,11-16,23H2,1H3
InChIKeyHZNHEMVTHOZKDB-UHFFFAOYSA-N
XLogP2.42
TPSA76.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 52.42
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

3-(2-Ethoxyphenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one
CID 11559627
3-Amino-2-{3-[4-(2-methoxy-phenyl)-piperazin-1-yl]-propylsulfanyl}-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 9981671
3-Amino-6-ethyl-2-{3-[4-(2-methoxy-phenyl)-piperazin-1-yl]-propylsulfanyl}-3H-thieno[2,3-d]pyrimidin-4-one
CID 10072920
11-Amino-10-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 10073508
3-Amino-2-{3-[4-(2-methoxy-phenyl)-piperazin-1-yl]-propylsulfanyl}-3H-thieno[2,3-d]pyrimidin-4-one
CID 10646351
3-Ethyl-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 2105619
N-[2-(difluoromethoxy)phenyl]-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3957854
2-[(4-Acetylpiperazin-1-yl)methyl]-3-(2-ethoxyphenyl)quinazolin-4-one
CID 56657947
3-(2-Ethoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one
CID 56664909
4(3H)-Quinazolinone, 3-(4-methoxyphenyl)-2-((1-((2-oxo-1-pyrrolidinyl)methyl)-2-(1-piperidinyl)ethyl)thio)-, monohydrochloride
CID 63983
3-(2-Methoxyphenyl)-2-propylsulfanylquinazolin-4-one
CID 1967844
2-[3-(2,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethylacetamide
CID 2428020

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-amino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]quinazolin-4-one (CID 10717287) is 3-amino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-amino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-amino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]quinazolin-4-one is COc1ccccc1N1CCN(CCCSc2nc3ccccc3c(=O)n2N)CC1.
What is the InChIKey of 3-amino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]quinazolin-4-one?
The InChIKey is HZNHEMVTHOZKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-29-20-10-5-4-9-19(20)26-14-12-25(13-15-26)11-6-16-30-22-24-18-8-3-2-7-17(18)21(28)27(22)23/h2-5,7-10H,6,11-16,23H2,1H3.
What are the key properties of 3-amino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]quinazolin-4-one?
3-amino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]quinazolin-4-one has a molecular weight of 425.56 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 10717287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).