(3S,4R)-4-(3-methylthiophen-2-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-ol

C18H21N3O2S — CID 56702590

IUPAC(3S,4R)-4-(3-methylthiophen-2-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-ol
SMILESCc1ccsc1[C@@H]1CCN(Cc2ccc(-c3ccn[nH]3)o2)C[C@H]1O
InChIInChI=1S/C18H21N3O2S/c1-12-6-9-24-18(12)14-5-8-21(11-16(14)22)10-13-2-3-17(23-13)15-4-7-19-20-15/h2-4,6-7,9,14,16,22H,5,8,10-11H2,1H3,(H,19,20)/t14-,16-/m1/s1
InChIKeyUSKKSPKVDDOFSR-GDBMZVCRSA-N
MW343.45 g/mol
LogP3.39
Rot. Bonds4

About (3S,4R)-4-(3-methylthiophen-2-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-ol

(3S,4R)-4-(3-methylthiophen-2-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-ol (PubChem CID 56702590) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is (3S,4R)-4-(3-methylthiophen-2-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-(3-methylthiophen-2-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-ol
PubChem CID56702590
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name(3S,4R)-4-(3-methylthiophen-2-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-ol
SMILESCc1ccsc1[C@@H]1CCN(Cc2ccc(-c3ccn[nH]3)o2)C[C@H]1O
InChIInChI=1S/C18H21N3O2S/c1-12-6-9-24-18(12)14-5-8-21(11-16(14)22)10-13-2-3-17(23-13)15-4-7-19-20-15/h2-4,6-7,9,14,16,22H,5,8,10-11H2,1H3,(H,19,20)/t14-,16-/m1/s1
InChIKeyUSKKSPKVDDOFSR-GDBMZVCRSA-N
XLogP3.39
TPSA65.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(3-methylthiophen-2-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-ol?
The IUPAC name of (3S,4R)-4-(3-methylthiophen-2-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-ol (CID 56702590) is (3S,4R)-4-(3-methylthiophen-2-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-ol.
What is the SMILES notation for (3S,4R)-4-(3-methylthiophen-2-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-ol?
The canonical SMILES for (3S,4R)-4-(3-methylthiophen-2-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-ol is Cc1ccsc1[C@@H]1CCN(Cc2ccc(-c3ccn[nH]3)o2)C[C@H]1O.
What is the InChIKey of (3S,4R)-4-(3-methylthiophen-2-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-ol?
The InChIKey is USKKSPKVDDOFSR-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-12-6-9-24-18(12)14-5-8-21(11-16(14)22)10-13-2-3-17(23-13)15-4-7-19-20-15/h2-4,6-7,9,14,16,22H,5,8,10-11H2,1H3,(H,19,20)/t14-,16-/m1/s1.
What are the key properties of (3S,4R)-4-(3-methylthiophen-2-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-ol?
(3S,4R)-4-(3-methylthiophen-2-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-ol has a molecular weight of 343.45 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(3-methylthiophen-2-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-ol is sourced from PubChem (CID 56702590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).