(2S)-N-(2,6-dimethylphenyl)-2-[[(2S)-3-oxo-2-propyl-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide

C25H28N4O2S — CID 92750884

IUPAC(2S)-N-(2,6-dimethylphenyl)-2-[[(2S)-3-oxo-2-propyl-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide
SMILESCCC[C@@H]1N=C2c3ccccc3N=C(S[C@@H](CC)C(=O)Nc3c(C)cccc3C)N2C1=O
InChIInChI=1S/C25H28N4O2S/c1-5-10-19-24(31)29-22(26-19)17-13-7-8-14-18(17)27-25(29)32-20(6-2)23(30)28-21-15(3)11-9-12-16(21)4/h7-9,11-14,19-20H,5-6,10H2,1-4H3,(H,28,30)/t19-,20-/m0/s1
InChIKeyVUHSNAVHHDKHNF-PMACEKPBSA-N
MW448.59 g/mol
LogP5.21
Rot. Bonds6

About (2S)-N-(2,6-dimethylphenyl)-2-[[(2S)-3-oxo-2-propyl-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide

(2S)-N-(2,6-dimethylphenyl)-2-[[(2S)-3-oxo-2-propyl-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide (PubChem CID 92750884) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is (2S)-N-(2,6-dimethylphenyl)-2-[[(2S)-3-oxo-2-propyl-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide.

Molecular Properties

Compound Name(2S)-N-(2,6-dimethylphenyl)-2-[[(2S)-3-oxo-2-propyl-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide
PubChem CID92750884
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC Name(2S)-N-(2,6-dimethylphenyl)-2-[[(2S)-3-oxo-2-propyl-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide
SMILESCCC[C@@H]1N=C2c3ccccc3N=C(S[C@@H](CC)C(=O)Nc3c(C)cccc3C)N2C1=O
InChIInChI=1S/C25H28N4O2S/c1-5-10-19-24(31)29-22(26-19)17-13-7-8-14-18(17)27-25(29)32-20(6-2)23(30)28-21-15(3)11-9-12-16(21)4/h7-9,11-14,19-20H,5-6,10H2,1-4H3,(H,28,30)/t19-,20-/m0/s1
InChIKeyVUHSNAVHHDKHNF-PMACEKPBSA-N
XLogP5.21
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(4-methylphenyl)-2-[[(2S)-3-oxo-2-propyl-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide
CID 92750882
2-[(2-butan-2-yl-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide
CID 46349502
(2S)-2-[[(2S)-3-oxo-2-propyl-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-phenylpropanamide
CID 92750956
N-(2-methylphenyl)-2-[[(2S)-3-oxo-2-propyl-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide
CID 92750712
(2R)-2-[[(2R)-2-[3-(butylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(4-ethylphenyl)butanamide
CID 92694487
(2S)-N-(4-fluorophenyl)-2-[[(2S)-2-(2-methylpropyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide
CID 92751047
2-[(2-benzyl-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl)sulfanyl]-N-(2-fluorophenyl)butanamide
CID 20965642
(2R)-2-[[(2S)-2-benzyl-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(4-chlorophenyl)butanamide
CID 92751122
5-[1-(2,3-dihydroindol-1-yl)-1-oxobutan-2-yl]sulfanyl-2-propyl-2H-imidazo[1,2-c]quinazolin-3-one
CID 50798517
(2R)-5-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxobutan-2-yl]sulfanyl-2-propyl-2H-imidazo[1,2-c]quinazolin-3-one
CID 92750917
(2R)-5-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxobutan-2-yl]sulfanyl-2-propyl-2H-imidazo[1,2-c]quinazolin-3-one
CID 92750919
(2S)-N-benzyl-2-[[(2R)-3-oxo-2-propyl-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]propanamide
CID 92725991

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,6-dimethylphenyl)-2-[[(2S)-3-oxo-2-propyl-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide?
The IUPAC name of (2S)-N-(2,6-dimethylphenyl)-2-[[(2S)-3-oxo-2-propyl-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide (CID 92750884) is (2S)-N-(2,6-dimethylphenyl)-2-[[(2S)-3-oxo-2-propyl-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide.
What is the SMILES notation for (2S)-N-(2,6-dimethylphenyl)-2-[[(2S)-3-oxo-2-propyl-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide?
The canonical SMILES for (2S)-N-(2,6-dimethylphenyl)-2-[[(2S)-3-oxo-2-propyl-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide is CCC[C@@H]1N=C2c3ccccc3N=C(S[C@@H](CC)C(=O)Nc3c(C)cccc3C)N2C1=O.
What is the InChIKey of (2S)-N-(2,6-dimethylphenyl)-2-[[(2S)-3-oxo-2-propyl-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide?
The InChIKey is VUHSNAVHHDKHNF-PMACEKPBSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-5-10-19-24(31)29-22(26-19)17-13-7-8-14-18(17)27-25(29)32-20(6-2)23(30)28-21-15(3)11-9-12-16(21)4/h7-9,11-14,19-20H,5-6,10H2,1-4H3,(H,28,30)/t19-,20-/m0/s1.
What are the key properties of (2S)-N-(2,6-dimethylphenyl)-2-[[(2S)-3-oxo-2-propyl-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide?
(2S)-N-(2,6-dimethylphenyl)-2-[[(2S)-3-oxo-2-propyl-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide has a molecular weight of 448.59 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,6-dimethylphenyl)-2-[[(2S)-3-oxo-2-propyl-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide is sourced from PubChem (CID 92750884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).