(2S)-2-benzyl-5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-3-one

C26H28N4O2S — CID 92694429

IUPAC(2S)-2-benzyl-5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-3-one
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)CSC2=Nc3ccccc3C3=N[C@@H](Cc4ccccc4)C(=O)N23)C1
InChIInChI=1S/C26H28N4O2S/c1-17-12-18(2)15-29(14-17)23(31)16-33-26-28-21-11-7-6-10-20(21)24-27-22(25(32)30(24)26)13-19-8-4-3-5-9-19/h3-11,17-18,22H,12-16H2,1-2H3/t17-,18-,22+/m1/s1
InChIKeyXOHYHGQQZJXDEU-HMFYCAOWSA-N
MW460.60 g/mol
LogP4.13
Rot. Bonds4

About (2S)-2-benzyl-5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-3-one

(2S)-2-benzyl-5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-3-one (PubChem CID 92694429) has the molecular formula C26H28N4O2S and a molecular weight of 460.60 g/mol. Its IUPAC name is (2S)-2-benzyl-5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-3-one.

Molecular Properties

Compound Name(2S)-2-benzyl-5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-3-one
PubChem CID92694429
Molecular FormulaC26H28N4O2S
Molecular Weight460.60 g/mol
Exact Mass460.19
IUPAC Name(2S)-2-benzyl-5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-3-one
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)CSC2=Nc3ccccc3C3=N[C@@H](Cc4ccccc4)C(=O)N23)C1
InChIInChI=1S/C26H28N4O2S/c1-17-12-18(2)15-29(14-17)23(31)16-33-26-28-21-11-7-6-10-20(21)24-27-22(25(32)30(24)26)13-19-8-4-3-5-9-19/h3-11,17-18,22H,12-16H2,1-2H3/t17-,18-,22+/m1/s1
InChIKeyXOHYHGQQZJXDEU-HMFYCAOWSA-N
XLogP4.13
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-3-one?
The IUPAC name of (2S)-2-benzyl-5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-3-one (CID 92694429) is (2S)-2-benzyl-5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-3-one.
What is the SMILES notation for (2S)-2-benzyl-5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-3-one?
The canonical SMILES for (2S)-2-benzyl-5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-3-one is C[C@@H]1C[C@@H](C)CN(C(=O)CSC2=Nc3ccccc3C3=N[C@@H](Cc4ccccc4)C(=O)N23)C1.
What is the InChIKey of (2S)-2-benzyl-5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-3-one?
The InChIKey is XOHYHGQQZJXDEU-HMFYCAOWSA-N. The full InChI is InChI=1S/C26H28N4O2S/c1-17-12-18(2)15-29(14-17)23(31)16-33-26-28-21-11-7-6-10-20(21)24-27-22(25(32)30(24)26)13-19-8-4-3-5-9-19/h3-11,17-18,22H,12-16H2,1-2H3/t17-,18-,22+/m1/s1.
What are the key properties of (2S)-2-benzyl-5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-3-one?
(2S)-2-benzyl-5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-3-one has a molecular weight of 460.60 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-3-one is sourced from PubChem (CID 92694429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).