N-butyl-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide

C25H27N5O4S — CID 3245168

IUPACN-butyl-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide
SMILESCCCCNC(=O)CC1N=C2c3ccccc3N=C(SCC(=O)Nc3ccc(OC)cc3)N2C1=O
InChIInChI=1S/C25H27N5O4S/c1-3-4-13-26-21(31)14-20-24(33)30-23(28-20)18-7-5-6-8-19(18)29-25(30)35-15-22(32)27-16-9-11-17(34-2)12-10-16/h5-12,20H,3-4,13-15H2,1-2H3,(H,26,31)(H,27,32)
InChIKeyHHHKYPIDUUJJFR-UHFFFAOYSA-N
MW493.59 g/mol
LogP3.33
Rot. Bonds9

About N-butyl-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide

N-butyl-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide (PubChem CID 3245168) has the molecular formula C25H27N5O4S and a molecular weight of 493.59 g/mol. Its IUPAC name is N-butyl-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide
PubChem CID3245168
Molecular FormulaC25H27N5O4S
Molecular Weight493.59 g/mol
Exact Mass493.18
IUPAC NameN-butyl-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide
SMILESCCCCNC(=O)CC1N=C2c3ccccc3N=C(SCC(=O)Nc3ccc(OC)cc3)N2C1=O
InChIInChI=1S/C25H27N5O4S/c1-3-4-13-26-21(31)14-20-24(33)30-23(28-20)18-7-5-6-8-19(18)29-25(30)35-15-22(32)27-16-9-11-17(34-2)12-10-16/h5-12,20H,3-4,13-15H2,1-2H3,(H,26,31)(H,27,32)
InChIKeyHHHKYPIDUUJJFR-UHFFFAOYSA-N
XLogP3.33
TPSA112.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide?
The IUPAC name of N-butyl-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide (CID 3245168) is N-butyl-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide.
What is the SMILES notation for N-butyl-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide?
The canonical SMILES for N-butyl-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide is CCCCNC(=O)CC1N=C2c3ccccc3N=C(SCC(=O)Nc3ccc(OC)cc3)N2C1=O.
What is the InChIKey of N-butyl-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide?
The InChIKey is HHHKYPIDUUJJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S/c1-3-4-13-26-21(31)14-20-24(33)30-23(28-20)18-7-5-6-8-19(18)29-25(30)35-15-22(32)27-16-9-11-17(34-2)12-10-16/h5-12,20H,3-4,13-15H2,1-2H3,(H,26,31)(H,27,32).
What are the key properties of N-butyl-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide?
N-butyl-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide has a molecular weight of 493.59 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide is sourced from PubChem (CID 3245168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).