(3R,4R)-1-[(5-chlorothiophen-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol

C15H24ClN3OS — CID 56853912

IUPAC(3R,4R)-1-[(5-chlorothiophen-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
SMILESCN1CCN([C@@H]2CCN(Cc3ccc(Cl)s3)C[C@H]2O)CC1
InChIInChI=1S/C15H24ClN3OS/c1-17-6-8-19(9-7-17)13-4-5-18(11-14(13)20)10-12-2-3-15(16)21-12/h2-3,13-14,20H,4-11H2,1H3/t13-,14-/m1/s1
InChIKeyWPKQLTZXRPQUKR-ZIAGYGMSSA-N
MW329.90 g/mol
LogP1.58
Rot. Bonds3

About (3R,4R)-1-[(5-chlorothiophen-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol

(3R,4R)-1-[(5-chlorothiophen-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol (PubChem CID 56853912) has the molecular formula C15H24ClN3OS and a molecular weight of 329.90 g/mol. Its IUPAC name is (3R,4R)-1-[(5-chlorothiophen-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-[(5-chlorothiophen-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
PubChem CID56853912
Molecular FormulaC15H24ClN3OS
Molecular Weight329.90 g/mol
Exact Mass329.13
IUPAC Name(3R,4R)-1-[(5-chlorothiophen-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
SMILESCN1CCN([C@@H]2CCN(Cc3ccc(Cl)s3)C[C@H]2O)CC1
InChIInChI=1S/C15H24ClN3OS/c1-17-6-8-19(9-7-17)13-4-5-18(11-14(13)20)10-12-2-3-15(16)21-12/h2-3,13-14,20H,4-11H2,1H3/t13-,14-/m1/s1
InChIKeyWPKQLTZXRPQUKR-ZIAGYGMSSA-N
XLogP1.58
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.90
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[(5-chlorothiophen-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol?
The IUPAC name of (3R,4R)-1-[(5-chlorothiophen-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol (CID 56853912) is (3R,4R)-1-[(5-chlorothiophen-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol.
What is the SMILES notation for (3R,4R)-1-[(5-chlorothiophen-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol?
The canonical SMILES for (3R,4R)-1-[(5-chlorothiophen-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol is CN1CCN([C@@H]2CCN(Cc3ccc(Cl)s3)C[C@H]2O)CC1.
What is the InChIKey of (3R,4R)-1-[(5-chlorothiophen-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol?
The InChIKey is WPKQLTZXRPQUKR-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H24ClN3OS/c1-17-6-8-19(9-7-17)13-4-5-18(11-14(13)20)10-12-2-3-15(16)21-12/h2-3,13-14,20H,4-11H2,1H3/t13-,14-/m1/s1.
What are the key properties of (3R,4R)-1-[(5-chlorothiophen-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol?
(3R,4R)-1-[(5-chlorothiophen-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol has a molecular weight of 329.90 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[(5-chlorothiophen-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol is sourced from PubChem (CID 56853912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).