2-[4-(1-quinolin-7-ylethyl)piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine 6-oxide

C22H25N5OS — CID 142414069

IUPAC2-[4-(1-quinolin-7-ylethyl)piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine 6-oxide
SMILESCC(c1ccc2cccnc2c1)N1CCN(c2ncc3c(n2)CCS(=O)C3)CC1
InChIInChI=1S/C22H25N5OS/c1-16(18-5-4-17-3-2-7-23-21(17)13-18)26-8-10-27(11-9-26)22-24-14-19-15-29(28)12-6-20(19)25-22/h2-5,7,13-14,16H,6,8-12,15H2,1H3
InChIKeyUUDHIYZQHPVLEH-UHFFFAOYSA-N
MW407.54 g/mol
LogP2.71
Rot. Bonds3

About 2-[4-(1-quinolin-7-ylethyl)piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine 6-oxide

2-[4-(1-quinolin-7-ylethyl)piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine 6-oxide (PubChem CID 142414069) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is 2-[4-(1-quinolin-7-ylethyl)piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine 6-oxide.

Molecular Properties

Compound Name2-[4-(1-quinolin-7-ylethyl)piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine 6-oxide
PubChem CID142414069
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC Name2-[4-(1-quinolin-7-ylethyl)piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine 6-oxide
SMILESCC(c1ccc2cccnc2c1)N1CCN(c2ncc3c(n2)CCS(=O)C3)CC1
InChIInChI=1S/C22H25N5OS/c1-16(18-5-4-17-3-2-7-23-21(17)13-18)26-8-10-27(11-9-26)22-24-14-19-15-29(28)12-6-20(19)25-22/h2-5,7,13-14,16H,6,8-12,15H2,1H3
InChIKeyUUDHIYZQHPVLEH-UHFFFAOYSA-N
XLogP2.71
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-quinolin-7-ylethyl)piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine 6-oxide?
The IUPAC name of 2-[4-(1-quinolin-7-ylethyl)piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine 6-oxide (CID 142414069) is 2-[4-(1-quinolin-7-ylethyl)piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine 6-oxide.
What is the SMILES notation for 2-[4-(1-quinolin-7-ylethyl)piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine 6-oxide?
The canonical SMILES for 2-[4-(1-quinolin-7-ylethyl)piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine 6-oxide is CC(c1ccc2cccnc2c1)N1CCN(c2ncc3c(n2)CCS(=O)C3)CC1.
What is the InChIKey of 2-[4-(1-quinolin-7-ylethyl)piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine 6-oxide?
The InChIKey is UUDHIYZQHPVLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-16(18-5-4-17-3-2-7-23-21(17)13-18)26-8-10-27(11-9-26)22-24-14-19-15-29(28)12-6-20(19)25-22/h2-5,7,13-14,16H,6,8-12,15H2,1H3.
What are the key properties of 2-[4-(1-quinolin-7-ylethyl)piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine 6-oxide?
2-[4-(1-quinolin-7-ylethyl)piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine 6-oxide has a molecular weight of 407.54 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-quinolin-7-ylethyl)piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine 6-oxide is sourced from PubChem (CID 142414069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).