(3S,4R)-4-(3-methylthiophen-2-yl)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-ol

C17H25N3OS — CID 50952056

IUPAC(3S,4R)-4-(3-methylthiophen-2-yl)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-ol
SMILESCCCn1ccnc1CN1CC[C@@H](c2sccc2C)[C@H](O)C1
InChIInChI=1S/C17H25N3OS/c1-3-7-20-9-6-18-16(20)12-19-8-4-14(15(21)11-19)17-13(2)5-10-22-17/h5-6,9-10,14-15,21H,3-4,7-8,11-12H2,1-2H3/t14-,15-/m1/s1
InChIKeyYKQNNECNVJWLRJ-HUUCEWRRSA-N
MW319.47 g/mol
LogP3.01
Rot. Bonds5

About (3S,4R)-4-(3-methylthiophen-2-yl)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-ol

(3S,4R)-4-(3-methylthiophen-2-yl)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-ol (PubChem CID 50952056) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is (3S,4R)-4-(3-methylthiophen-2-yl)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-(3-methylthiophen-2-yl)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-ol
PubChem CID50952056
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC Name(3S,4R)-4-(3-methylthiophen-2-yl)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-ol
SMILESCCCn1ccnc1CN1CC[C@@H](c2sccc2C)[C@H](O)C1
InChIInChI=1S/C17H25N3OS/c1-3-7-20-9-6-18-16(20)12-19-8-4-14(15(21)11-19)17-13(2)5-10-22-17/h5-6,9-10,14-15,21H,3-4,7-8,11-12H2,1-2H3/t14-,15-/m1/s1
InChIKeyYKQNNECNVJWLRJ-HUUCEWRRSA-N
XLogP3.01
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 53.01
H-Bond Donors ≤ 51
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-[(1-propylimidazol-2-yl)methyl]piperidin-3-ol?
The IUPAC name of (3S,4R)-4-(3-methylthiophen-2-yl)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-ol (CID 50952056) is (3S,4R)-4-(3-methylthiophen-2-yl)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-ol.
What is the SMILES notation for (3S,4R)-4-(3-methylthiophen-2-yl)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-ol?
The canonical SMILES for (3S,4R)-4-(3-methylthiophen-2-yl)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-ol is CCCn1ccnc1CN1CC[C@@H](c2sccc2C)[C@H](O)C1.
What is the InChIKey of (3S,4R)-4-(3-methylthiophen-2-yl)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-ol?
The InChIKey is YKQNNECNVJWLRJ-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H25N3OS/c1-3-7-20-9-6-18-16(20)12-19-8-4-14(15(21)11-19)17-13(2)5-10-22-17/h5-6,9-10,14-15,21H,3-4,7-8,11-12H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of (3S,4R)-4-(3-methylthiophen-2-yl)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-ol?
(3S,4R)-4-(3-methylthiophen-2-yl)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-ol has a molecular weight of 319.47 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 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-[(1-propylimidazol-2-yl)methyl]piperidin-3-ol is sourced from PubChem (CID 50952056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).