1-[2-[(2R)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]indole-2,3-dione

C25H22N6O3S — CID 89726266

IUPAC1-[2-[(2R)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]indole-2,3-dione
SMILESC[C@@H]1CN(CCN1C(=O)CN2C3=CC=CC=C3C(=O)C2=O)C4=C(N=CS4)C5=NC6=CC=CC=C6N5
InChIInChI=1S/C25H22N6O3S/c1-15-12-29(25-21(26-14-35-25)23-27-17-7-3-4-8-18(17)28-23)10-11-30(15)20(32)13-31-19-9-5-2-6-16(19)22(33)24(31)34/h2-9,14-15H,10-13H2,1H3,(H,27,28)/t15-/m1/s1
InChIKeyVBPUTKIGVSGJSA-OAHLLOKOSA-N
MW486.50 g/mol
LogP3.10
Rot. Bonds4

About 1-[2-[(2R)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]indole-2,3-dione

1-[2-[(2R)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]indole-2,3-dione (PubChem CID 89726266) has the molecular formula C25H22N6O3S and a molecular weight of 486.50 g/mol. Its IUPAC name is 1-[2-[(2R)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[2-[(2R)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]indole-2,3-dione
PubChem CID89726266
Molecular FormulaC25H22N6O3S
Molecular Weight486.50 g/mol
Exact Mass486.15
IUPAC Name1-[2-[(2R)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]indole-2,3-dione
SMILESC[C@@H]1CN(CCN1C(=O)CN2C3=CC=CC=C3C(=O)C2=O)C4=C(N=CS4)C5=NC6=CC=CC=C6N5
InChIInChI=1S/C25H22N6O3S/c1-15-12-29(25-21(26-14-35-25)23-27-17-7-3-4-8-18(17)28-23)10-11-30(15)20(32)13-31-19-9-5-2-6-16(19)22(33)24(31)34/h2-9,14-15H,10-13H2,1H3,(H,27,28)/t15-/m1/s1
InChIKeyVBPUTKIGVSGJSA-OAHLLOKOSA-N
XLogP3.10
TPSA131.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity859

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]indole-2,3-dione?
The IUPAC name of 1-[2-[(2R)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]indole-2,3-dione (CID 89726266) is 1-[2-[(2R)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]indole-2,3-dione.
What is the SMILES notation for 1-[2-[(2R)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]indole-2,3-dione?
The canonical SMILES for 1-[2-[(2R)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]indole-2,3-dione is C[C@@H]1CN(CCN1C(=O)CN2C3=CC=CC=C3C(=O)C2=O)C4=C(N=CS4)C5=NC6=CC=CC=C6N5.
What is the InChIKey of 1-[2-[(2R)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]indole-2,3-dione?
The InChIKey is VBPUTKIGVSGJSA-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H22N6O3S/c1-15-12-29(25-21(26-14-35-25)23-27-17-7-3-4-8-18(17)28-23)10-11-30(15)20(32)13-31-19-9-5-2-6-16(19)22(33)24(31)34/h2-9,14-15H,10-13H2,1H3,(H,27,28)/t15-/m1/s1.
What are the key properties of 1-[2-[(2R)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]indole-2,3-dione?
1-[2-[(2R)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]indole-2,3-dione has a molecular weight of 486.50 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]indole-2,3-dione is sourced from PubChem (CID 89726266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).