3-(1-methylindol-6-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one

C38H44N8O2S2 — CID 157332111

IUPAC3-(1-methylindol-6-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one
SMILESCn1ccc2ccc(CCC(=O)N3CCN(c4nccs4)CC3)cc21.Cn1ccc2ccc(CCC(=O)N3CCN(c4nccs4)CC3)cc21
InChIInChI=1S/2C19H22N4OS/c2*1-21-8-6-16-4-2-15(14-17(16)21)3-5-18(24)22-9-11-23(12-10-22)19-20-7-13-25-19/h2*2,4,6-8,13-14H,3,5,9-12H2,1H3
InChIKeyBFKHACTWWVCZHE-UHFFFAOYSA-N
MW708.96 g/mol
LogP5.83
Rot. Bonds8

About 3-(1-methylindol-6-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one

3-(1-methylindol-6-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one (PubChem CID 157332111) has the molecular formula C38H44N8O2S2 and a molecular weight of 708.96 g/mol. Its IUPAC name is 3-(1-methylindol-6-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1-methylindol-6-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one
PubChem CID157332111
Molecular FormulaC38H44N8O2S2
Molecular Weight708.96 g/mol
Exact Mass708.30
IUPAC Name3-(1-methylindol-6-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one
SMILESCn1ccc2ccc(CCC(=O)N3CCN(c4nccs4)CC3)cc21.Cn1ccc2ccc(CCC(=O)N3CCN(c4nccs4)CC3)cc21
InChIInChI=1S/2C19H22N4OS/c2*1-21-8-6-16-4-2-15(14-17(16)21)3-5-18(24)22-9-11-23(12-10-22)19-20-7-13-25-19/h2*2,4,6-8,13-14H,3,5,9-12H2,1H3
InChIKeyBFKHACTWWVCZHE-UHFFFAOYSA-N
XLogP5.83
TPSA82.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.96
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylindol-6-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(1-methylindol-6-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one (CID 157332111) is 3-(1-methylindol-6-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1-methylindol-6-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(1-methylindol-6-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one is Cn1ccc2ccc(CCC(=O)N3CCN(c4nccs4)CC3)cc21.Cn1ccc2ccc(CCC(=O)N3CCN(c4nccs4)CC3)cc21.
What is the InChIKey of 3-(1-methylindol-6-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one?
The InChIKey is BFKHACTWWVCZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H22N4OS/c2*1-21-8-6-16-4-2-15(14-17(16)21)3-5-18(24)22-9-11-23(12-10-22)19-20-7-13-25-19/h2*2,4,6-8,13-14H,3,5,9-12H2,1H3.
What are the key properties of 3-(1-methylindol-6-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one?
3-(1-methylindol-6-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one has a molecular weight of 708.96 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylindol-6-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 157332111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).