6-[4-(thian-4-yl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine

C16H22N4S — CID 56913520

IUPAC6-[4-(thian-4-yl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESc1cc2ccc(N3CCN(C4CCSCC4)CC3)nc2[nH]1
InChIInChI=1S/C16H22N4S/c1-2-15(18-16-13(1)3-6-17-16)20-9-7-19(8-10-20)14-4-11-21-12-5-14/h1-3,6,14H,4-5,7-12H2,(H,17,18)
InChIKeyCJAKKPPOXHPRTE-UHFFFAOYSA-N
MW302.45 g/mol
LogP2.58
Rot. Bonds2

About 6-[4-(thian-4-yl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine

6-[4-(thian-4-yl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 56913520) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 6-[4-(thian-4-yl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name6-[4-(thian-4-yl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID56913520
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name6-[4-(thian-4-yl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESc1cc2ccc(N3CCN(C4CCSCC4)CC3)nc2[nH]1
InChIInChI=1S/C16H22N4S/c1-2-15(18-16-13(1)3-6-17-16)20-9-7-19(8-10-20)14-4-11-21-12-5-14/h1-3,6,14H,4-5,7-12H2,(H,17,18)
InChIKeyCJAKKPPOXHPRTE-UHFFFAOYSA-N
XLogP2.58
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(thian-4-yl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 6-[4-(thian-4-yl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine (CID 56913520) is 6-[4-(thian-4-yl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 6-[4-(thian-4-yl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 6-[4-(thian-4-yl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine is c1cc2ccc(N3CCN(C4CCSCC4)CC3)nc2[nH]1.
What is the InChIKey of 6-[4-(thian-4-yl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is CJAKKPPOXHPRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-2-15(18-16-13(1)3-6-17-16)20-9-7-19(8-10-20)14-4-11-21-12-5-14/h1-3,6,14H,4-5,7-12H2,(H,17,18).
What are the key properties of 6-[4-(thian-4-yl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine?
6-[4-(thian-4-yl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 302.45 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(thian-4-yl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 56913520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).