(5S)-2-[4-(4-chlorophenoxy)piperidin-1-yl]-4-piperidin-1-yl-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide

C22H27ClN4O2S — CID 175478097

IUPAC(5S)-2-[4-(4-chlorophenoxy)piperidin-1-yl]-4-piperidin-1-yl-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide
SMILESO=[S@]1CCc2nc(N3CCC(Oc4ccc(Cl)cc4)CC3)nc(N3CCCCC3)c21
InChIInChI=1S/C22H27ClN4O2S/c23-16-4-6-17(7-5-16)29-18-8-13-27(14-9-18)22-24-19-10-15-30(28)20(19)21(25-22)26-11-2-1-3-12-26/h4-7,18H,1-3,8-15H2/t30-/m0/s1
InChIKeyBZDUVPZAUVGEKP-PMERELPUSA-N
MW447.00 g/mol
LogP3.83
Rot. Bonds4

About (5S)-2-[4-(4-chlorophenoxy)piperidin-1-yl]-4-piperidin-1-yl-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide

(5S)-2-[4-(4-chlorophenoxy)piperidin-1-yl]-4-piperidin-1-yl-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide (PubChem CID 175478097) has the molecular formula C22H27ClN4O2S and a molecular weight of 447.00 g/mol. Its IUPAC name is (5S)-2-[4-(4-chlorophenoxy)piperidin-1-yl]-4-piperidin-1-yl-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide.

Molecular Properties

Compound Name(5S)-2-[4-(4-chlorophenoxy)piperidin-1-yl]-4-piperidin-1-yl-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide
PubChem CID175478097
Molecular FormulaC22H27ClN4O2S
Molecular Weight447.00 g/mol
Exact Mass446.15
IUPAC Name(5S)-2-[4-(4-chlorophenoxy)piperidin-1-yl]-4-piperidin-1-yl-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide
SMILESO=[S@]1CCc2nc(N3CCC(Oc4ccc(Cl)cc4)CC3)nc(N3CCCCC3)c21
InChIInChI=1S/C22H27ClN4O2S/c23-16-4-6-17(7-5-16)29-18-8-13-27(14-9-18)22-24-19-10-15-30(28)20(19)21(25-22)26-11-2-1-3-12-26/h4-7,18H,1-3,8-15H2/t30-/m0/s1
InChIKeyBZDUVPZAUVGEKP-PMERELPUSA-N
XLogP3.83
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.00
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-[4-(4-chlorophenoxy)piperidin-1-yl]-4-piperidin-1-yl-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide?
The IUPAC name of (5S)-2-[4-(4-chlorophenoxy)piperidin-1-yl]-4-piperidin-1-yl-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide (CID 175478097) is (5S)-2-[4-(4-chlorophenoxy)piperidin-1-yl]-4-piperidin-1-yl-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide.
What is the SMILES notation for (5S)-2-[4-(4-chlorophenoxy)piperidin-1-yl]-4-piperidin-1-yl-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide?
The canonical SMILES for (5S)-2-[4-(4-chlorophenoxy)piperidin-1-yl]-4-piperidin-1-yl-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide is O=[S@]1CCc2nc(N3CCC(Oc4ccc(Cl)cc4)CC3)nc(N3CCCCC3)c21.
What is the InChIKey of (5S)-2-[4-(4-chlorophenoxy)piperidin-1-yl]-4-piperidin-1-yl-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide?
The InChIKey is BZDUVPZAUVGEKP-PMERELPUSA-N. The full InChI is InChI=1S/C22H27ClN4O2S/c23-16-4-6-17(7-5-16)29-18-8-13-27(14-9-18)22-24-19-10-15-30(28)20(19)21(25-22)26-11-2-1-3-12-26/h4-7,18H,1-3,8-15H2/t30-/m0/s1.
What are the key properties of (5S)-2-[4-(4-chlorophenoxy)piperidin-1-yl]-4-piperidin-1-yl-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide?
(5S)-2-[4-(4-chlorophenoxy)piperidin-1-yl]-4-piperidin-1-yl-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide has a molecular weight of 447.00 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[4-(4-chlorophenoxy)piperidin-1-yl]-4-piperidin-1-yl-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide is sourced from PubChem (CID 175478097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).