7-amino-1-[4-methyl-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]quinolin-6-yl]heptane-2-thione

C27H41N5S — CID 167609137

IUPAC7-amino-1-[4-methyl-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]quinolin-6-yl]heptane-2-thione
SMILESCc1cc(N2CCN(CC3CCNCC3)CC2)nc2ccc(CC(=S)CCCCCN)cc12
InChIInChI=1S/C27H41N5S/c1-21-17-27(32-15-13-31(14-16-32)20-22-8-11-29-12-9-22)30-26-7-6-23(19-25(21)26)18-24(33)5-3-2-4-10-28/h6-7,17,19,22,29H,2-5,8-16,18,20,28H2,1H3
InChIKeyKUFRGXQKJAFNTA-UHFFFAOYSA-N
MW467.73 g/mol
LogP4.10
Rot. Bonds10

About 7-amino-1-[4-methyl-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]quinolin-6-yl]heptane-2-thione

7-amino-1-[4-methyl-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]quinolin-6-yl]heptane-2-thione (PubChem CID 167609137) has the molecular formula C27H41N5S and a molecular weight of 467.73 g/mol. Its IUPAC name is 7-amino-1-[4-methyl-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]quinolin-6-yl]heptane-2-thione.

Molecular Properties

Compound Name7-amino-1-[4-methyl-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]quinolin-6-yl]heptane-2-thione
PubChem CID167609137
Molecular FormulaC27H41N5S
Molecular Weight467.73 g/mol
Exact Mass467.31
IUPAC Name7-amino-1-[4-methyl-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]quinolin-6-yl]heptane-2-thione
SMILESCc1cc(N2CCN(CC3CCNCC3)CC2)nc2ccc(CC(=S)CCCCCN)cc12
InChIInChI=1S/C27H41N5S/c1-21-17-27(32-15-13-31(14-16-32)20-22-8-11-29-12-9-22)30-26-7-6-23(19-25(21)26)18-24(33)5-3-2-4-10-28/h6-7,17,19,22,29H,2-5,8-16,18,20,28H2,1H3
InChIKeyKUFRGXQKJAFNTA-UHFFFAOYSA-N
XLogP4.10
TPSA57.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.73
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-1-[4-methyl-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]quinolin-6-yl]heptane-2-thione?
The IUPAC name of 7-amino-1-[4-methyl-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]quinolin-6-yl]heptane-2-thione (CID 167609137) is 7-amino-1-[4-methyl-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]quinolin-6-yl]heptane-2-thione.
What is the SMILES notation for 7-amino-1-[4-methyl-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]quinolin-6-yl]heptane-2-thione?
The canonical SMILES for 7-amino-1-[4-methyl-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]quinolin-6-yl]heptane-2-thione is Cc1cc(N2CCN(CC3CCNCC3)CC2)nc2ccc(CC(=S)CCCCCN)cc12.
What is the InChIKey of 7-amino-1-[4-methyl-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]quinolin-6-yl]heptane-2-thione?
The InChIKey is KUFRGXQKJAFNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5S/c1-21-17-27(32-15-13-31(14-16-32)20-22-8-11-29-12-9-22)30-26-7-6-23(19-25(21)26)18-24(33)5-3-2-4-10-28/h6-7,17,19,22,29H,2-5,8-16,18,20,28H2,1H3.
What are the key properties of 7-amino-1-[4-methyl-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]quinolin-6-yl]heptane-2-thione?
7-amino-1-[4-methyl-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]quinolin-6-yl]heptane-2-thione has a molecular weight of 467.73 g/mol, XLogP of 4.10, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-[4-methyl-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]quinolin-6-yl]heptane-2-thione is sourced from PubChem (CID 167609137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).