N-(1,3-benzodioxol-5-yl)-2-[(2-oxo-3-phenyl-3H-imidazo[1,2-c]quinazolin-5-yl)sulfanyl]butanamide

C27H22N4O4S — CID 163335701

IUPACN-(1,3-benzodioxol-5-yl)-2-[(2-oxo-3-phenyl-3H-imidazo[1,2-c]quinazolin-5-yl)sulfanyl]butanamide
SMILESCCC(SC1=Nc2ccccc2C2=NC(=O)C(c3ccccc3)N12)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C27H22N4O4S/c1-2-22(25(32)28-17-12-13-20-21(14-17)35-15-34-20)36-27-29-19-11-7-6-10-18(19)24-30-26(33)23(31(24)27)16-8-4-3-5-9-16/h3-14,22-23H,2,15H2,1H3,(H,28,32)
InChIKeyXZPSSIWEYJMKOV-UHFFFAOYSA-N
MW498.56 g/mol
LogP4.90
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-[(2-oxo-3-phenyl-3H-imidazo[1,2-c]quinazolin-5-yl)sulfanyl]butanamide

N-(1,3-benzodioxol-5-yl)-2-[(2-oxo-3-phenyl-3H-imidazo[1,2-c]quinazolin-5-yl)sulfanyl]butanamide (PubChem CID 163335701) has the molecular formula C27H22N4O4S and a molecular weight of 498.56 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(2-oxo-3-phenyl-3H-imidazo[1,2-c]quinazolin-5-yl)sulfanyl]butanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(2-oxo-3-phenyl-3H-imidazo[1,2-c]quinazolin-5-yl)sulfanyl]butanamide
PubChem CID163335701
Molecular FormulaC27H22N4O4S
Molecular Weight498.56 g/mol
Exact Mass498.14
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(2-oxo-3-phenyl-3H-imidazo[1,2-c]quinazolin-5-yl)sulfanyl]butanamide
SMILESCCC(SC1=Nc2ccccc2C2=NC(=O)C(c3ccccc3)N12)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C27H22N4O4S/c1-2-22(25(32)28-17-12-13-20-21(14-17)35-15-34-20)36-27-29-19-11-7-6-10-18(19)24-30-26(33)23(31(24)27)16-8-4-3-5-9-16/h3-14,22-23H,2,15H2,1H3,(H,28,32)
InChIKeyXZPSSIWEYJMKOV-UHFFFAOYSA-N
XLogP4.90
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide
CID 163337177
N-(1,3-benzodioxol-5-yl)-2-[[3-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide
CID 4068864
2-[[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide
CID 156610932
N-(1,3-benzodioxol-5-yl)-2-phenylsulfanylbutanamide
CID 23886320
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[(2R)-2-[3-(cyclohexylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide
CID 98357480
N-(2,5-difluorophenyl)-2-[(3-methyl-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl)sulfanyl]butanamide
CID 163335956
2-[[3-[2-(benzylamino)-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide
CID 156611084
N-(3-methoxyphenyl)-2-[[3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide
CID 156610900
2-[[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methylphenyl)butanamide
CID 163335754
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(2S)-2-(2-methylpropyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]propanamide
CID 92751084
N-(4-bromophenyl)-2-[(2-oxo-3-phenyl-3H-imidazo[1,2-c]quinazolin-5-yl)sulfanyl]acetamide
CID 163336403
N-(2,4-dimethoxyphenyl)-2-[(3-methyl-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl)sulfanyl]butanamide
CID 163336710

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(2-oxo-3-phenyl-3H-imidazo[1,2-c]quinazolin-5-yl)sulfanyl]butanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(2-oxo-3-phenyl-3H-imidazo[1,2-c]quinazolin-5-yl)sulfanyl]butanamide (CID 163335701) is N-(1,3-benzodioxol-5-yl)-2-[(2-oxo-3-phenyl-3H-imidazo[1,2-c]quinazolin-5-yl)sulfanyl]butanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(2-oxo-3-phenyl-3H-imidazo[1,2-c]quinazolin-5-yl)sulfanyl]butanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(2-oxo-3-phenyl-3H-imidazo[1,2-c]quinazolin-5-yl)sulfanyl]butanamide is CCC(SC1=Nc2ccccc2C2=NC(=O)C(c3ccccc3)N12)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(2-oxo-3-phenyl-3H-imidazo[1,2-c]quinazolin-5-yl)sulfanyl]butanamide?
The InChIKey is XZPSSIWEYJMKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O4S/c1-2-22(25(32)28-17-12-13-20-21(14-17)35-15-34-20)36-27-29-19-11-7-6-10-18(19)24-30-26(33)23(31(24)27)16-8-4-3-5-9-16/h3-14,22-23H,2,15H2,1H3,(H,28,32).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(2-oxo-3-phenyl-3H-imidazo[1,2-c]quinazolin-5-yl)sulfanyl]butanamide?
N-(1,3-benzodioxol-5-yl)-2-[(2-oxo-3-phenyl-3H-imidazo[1,2-c]quinazolin-5-yl)sulfanyl]butanamide has a molecular weight of 498.56 g/mol, XLogP of 4.90, 5 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-yl)-2-[(2-oxo-3-phenyl-3H-imidazo[1,2-c]quinazolin-5-yl)sulfanyl]butanamide is sourced from PubChem (CID 163335701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).