4-[4-[[(2S,5R)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzamide

C18H23N3O2S — CID 97325866

IUPAC4-[4-[[(2S,5R)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzamide
SMILESC[C@H]1CC[C@@H](CO)CN1Cc1csc(-c2ccc(C(N)=O)cc2)n1
InChIInChI=1S/C18H23N3O2S/c1-12-2-3-13(10-22)8-21(12)9-16-11-24-18(20-16)15-6-4-14(5-7-15)17(19)23/h4-7,11-13,22H,2-3,8-10H2,1H3,(H2,19,23)/t12-,13+/m0/s1
InChIKeyMUKXNXVJPXOOQY-QWHCGFSZSA-N
MW345.47 g/mol
LogP2.50
Rot. Bonds5

About 4-[4-[[(2S,5R)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzamide

4-[4-[[(2S,5R)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 97325866) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 4-[4-[[(2S,5R)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-[4-[[(2S,5R)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzamide
PubChem CID97325866
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name4-[4-[[(2S,5R)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzamide
SMILESC[C@H]1CC[C@@H](CO)CN1Cc1csc(-c2ccc(C(N)=O)cc2)n1
InChIInChI=1S/C18H23N3O2S/c1-12-2-3-13(10-22)8-21(12)9-16-11-24-18(20-16)15-6-4-14(5-7-15)17(19)23/h4-7,11-13,22H,2-3,8-10H2,1H3,(H2,19,23)/t12-,13+/m0/s1
InChIKeyMUKXNXVJPXOOQY-QWHCGFSZSA-N
XLogP2.50
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2S,5R)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-[4-[[(2S,5R)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzamide (CID 97325866) is 4-[4-[[(2S,5R)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-[4-[[(2S,5R)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-[4-[[(2S,5R)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzamide is C[C@H]1CC[C@@H](CO)CN1Cc1csc(-c2ccc(C(N)=O)cc2)n1.
What is the InChIKey of 4-[4-[[(2S,5R)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is MUKXNXVJPXOOQY-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-12-2-3-13(10-22)8-21(12)9-16-11-24-18(20-16)15-6-4-14(5-7-15)17(19)23/h4-7,11-13,22H,2-3,8-10H2,1H3,(H2,19,23)/t12-,13+/m0/s1.
What are the key properties of 4-[4-[[(2S,5R)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzamide?
4-[4-[[(2S,5R)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 345.47 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(2S,5R)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 97325866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).