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

C25H27N5O3S — CID 3237213

IUPACN-butyl-2-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide
SMILESCCCCNC(=O)CC1N=C2c3ccccc3N=C(SCC(=O)Nc3cccc(C)c3)N2C1=O
InChIInChI=1S/C25H27N5O3S/c1-3-4-12-26-21(31)14-20-24(33)30-23(28-20)18-10-5-6-11-19(18)29-25(30)34-15-22(32)27-17-9-7-8-16(2)13-17/h5-11,13,20H,3-4,12,14-15H2,1-2H3,(H,26,31)(H,27,32)
InChIKeyWUWYCJSGVSRQJT-UHFFFAOYSA-N
MW477.59 g/mol
LogP3.63
Rot. Bonds8

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

N-butyl-2-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide (PubChem CID 3237213) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-butyl-2-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide
PubChem CID3237213
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC NameN-butyl-2-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide
SMILESCCCCNC(=O)CC1N=C2c3ccccc3N=C(SCC(=O)Nc3cccc(C)c3)N2C1=O
InChIInChI=1S/C25H27N5O3S/c1-3-4-12-26-21(31)14-20-24(33)30-23(28-20)18-10-5-6-11-19(18)29-25(30)34-15-22(32)27-17-9-7-8-16(2)13-17/h5-11,13,20H,3-4,12,14-15H2,1-2H3,(H,26,31)(H,27,32)
InChIKeyWUWYCJSGVSRQJT-UHFFFAOYSA-N
XLogP3.63
TPSA103.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-methylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide?
The IUPAC name of N-butyl-2-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide (CID 3237213) is N-butyl-2-[5-[2-(3-methylanilino)-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-(3-methylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide?
The canonical SMILES for N-butyl-2-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide is CCCCNC(=O)CC1N=C2c3ccccc3N=C(SCC(=O)Nc3cccc(C)c3)N2C1=O.
What is the InChIKey of N-butyl-2-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide?
The InChIKey is WUWYCJSGVSRQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-3-4-12-26-21(31)14-20-24(33)30-23(28-20)18-10-5-6-11-19(18)29-25(30)34-15-22(32)27-17-9-7-8-16(2)13-17/h5-11,13,20H,3-4,12,14-15H2,1-2H3,(H,26,31)(H,27,32).
What are the key properties of N-butyl-2-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide?
N-butyl-2-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide has a molecular weight of 477.59 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide is sourced from PubChem (CID 3237213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).