1-[2-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3,4-dihydroquinolin-2-one

C25H24N6O2S — CID 71678294

IUPAC1-[2-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3,4-dihydroquinolin-2-one
SMILESO=C(CN1C(=O)CCc2ccccc21)N1CCN(c2scnc2-c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C25H24N6O2S/c32-21-10-9-17-5-1-4-8-20(17)31(21)15-22(33)29-11-13-30(14-12-29)25-23(26-16-34-25)24-27-18-6-2-3-7-19(18)28-24/h1-8,16H,9-15H2,(H,27,28)
InChIKeyNTRPDWXZPPNJEM-UHFFFAOYSA-N
MW472.57 g/mol
LogP3.31
Rot. Bonds4

About 1-[2-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3,4-dihydroquinolin-2-one

1-[2-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3,4-dihydroquinolin-2-one (PubChem CID 71678294) has the molecular formula C25H24N6O2S and a molecular weight of 472.57 g/mol. Its IUPAC name is 1-[2-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name1-[2-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3,4-dihydroquinolin-2-one
PubChem CID71678294
Molecular FormulaC25H24N6O2S
Molecular Weight472.57 g/mol
Exact Mass472.17
IUPAC Name1-[2-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3,4-dihydroquinolin-2-one
SMILESO=C(CN1C(=O)CCc2ccccc21)N1CCN(c2scnc2-c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C25H24N6O2S/c32-21-10-9-17-5-1-4-8-20(17)31(21)15-22(33)29-11-13-30(14-12-29)25-23(26-16-34-25)24-27-18-6-2-3-7-19(18)28-24/h1-8,16H,9-15H2,(H,27,28)
InChIKeyNTRPDWXZPPNJEM-UHFFFAOYSA-N
XLogP3.31
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3,4-dihydroquinolin-2-one?
The IUPAC name of 1-[2-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3,4-dihydroquinolin-2-one (CID 71678294) is 1-[2-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 1-[2-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3,4-dihydroquinolin-2-one?
The canonical SMILES for 1-[2-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3,4-dihydroquinolin-2-one is O=C(CN1C(=O)CCc2ccccc21)N1CCN(c2scnc2-c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 1-[2-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3,4-dihydroquinolin-2-one?
The InChIKey is NTRPDWXZPPNJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2S/c32-21-10-9-17-5-1-4-8-20(17)31(21)15-22(33)29-11-13-30(14-12-29)25-23(26-16-34-25)24-27-18-6-2-3-7-19(18)28-24/h1-8,16H,9-15H2,(H,27,28).
What are the key properties of 1-[2-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3,4-dihydroquinolin-2-one?
1-[2-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3,4-dihydroquinolin-2-one has a molecular weight of 472.57 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 71678294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).