N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[(2-fluorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide

C27H21FN4O4S — CID 4062084

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[5-[(2-fluorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide
SMILESO=C(CC1N=C2c3ccccc3N=C(SCc3ccccc3F)N2C1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C27H21FN4O4S/c28-19-7-3-1-5-17(19)14-37-27-31-20-8-4-2-6-18(20)25-30-21(26(34)32(25)27)12-24(33)29-13-16-9-10-22-23(11-16)36-15-35-22/h1-11,21H,12-15H2,(H,29,33)
InChIKeyDSSLYJYNTASYCF-UHFFFAOYSA-N
MW516.55 g/mol
LogP4.15
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[(2-fluorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[(2-fluorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide (PubChem CID 4062084) has the molecular formula C27H21FN4O4S and a molecular weight of 516.55 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[(2-fluorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[5-[(2-fluorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide
PubChem CID4062084
Molecular FormulaC27H21FN4O4S
Molecular Weight516.55 g/mol
Exact Mass516.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[5-[(2-fluorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide
SMILESO=C(CC1N=C2c3ccccc3N=C(SCc3ccccc3F)N2C1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C27H21FN4O4S/c28-19-7-3-1-5-17(19)14-37-27-31-20-8-4-2-6-18(20)25-30-21(26(34)32(25)27)12-24(33)29-13-16-9-10-22-23(11-16)36-15-35-22/h1-11,21H,12-15H2,(H,29,33)
InChIKeyDSSLYJYNTASYCF-UHFFFAOYSA-N
XLogP4.15
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[(2-fluorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[(2-fluorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide (CID 4062084) is N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[(2-fluorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[(2-fluorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[(2-fluorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide is O=C(CC1N=C2c3ccccc3N=C(SCc3ccccc3F)N2C1=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[(2-fluorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide?
The InChIKey is DSSLYJYNTASYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O4S/c28-19-7-3-1-5-17(19)14-37-27-31-20-8-4-2-6-18(20)25-30-21(26(34)32(25)27)12-24(33)29-13-16-9-10-22-23(11-16)36-15-35-22/h1-11,21H,12-15H2,(H,29,33).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[(2-fluorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[(2-fluorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide has a molecular weight of 516.55 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[(2-fluorophenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide is sourced from PubChem (CID 4062084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).