N-[(3R,4R)-4-[4-(hydroxymethyl)phenoxy]oxan-3-yl]-5-methylthiophene-2-carboxamide

C18H21NO4S — CID 91785262

IUPACN-[(3R,4R)-4-[4-(hydroxymethyl)phenoxy]oxan-3-yl]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)N[C@@H]2COCC[C@H]2Oc2ccc(CO)cc2)s1
InChIInChI=1S/C18H21NO4S/c1-12-2-7-17(24-12)18(21)19-15-11-22-9-8-16(15)23-14-5-3-13(10-20)4-6-14/h2-7,15-16,20H,8-11H2,1H3,(H,19,21)/t15-,16-/m1/s1
InChIKeyBTKDGANNUHTGOH-HZPDHXFCSA-N
MW347.44 g/mol
LogP2.52
Rot. Bonds5

About N-[(3R,4R)-4-[4-(hydroxymethyl)phenoxy]oxan-3-yl]-5-methylthiophene-2-carboxamide

N-[(3R,4R)-4-[4-(hydroxymethyl)phenoxy]oxan-3-yl]-5-methylthiophene-2-carboxamide (PubChem CID 91785262) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-[(3R,4R)-4-[4-(hydroxymethyl)phenoxy]oxan-3-yl]-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-[4-(hydroxymethyl)phenoxy]oxan-3-yl]-5-methylthiophene-2-carboxamide
PubChem CID91785262
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC NameN-[(3R,4R)-4-[4-(hydroxymethyl)phenoxy]oxan-3-yl]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)N[C@@H]2COCC[C@H]2Oc2ccc(CO)cc2)s1
InChIInChI=1S/C18H21NO4S/c1-12-2-7-17(24-12)18(21)19-15-11-22-9-8-16(15)23-14-5-3-13(10-20)4-6-14/h2-7,15-16,20H,8-11H2,1H3,(H,19,21)/t15-,16-/m1/s1
InChIKeyBTKDGANNUHTGOH-HZPDHXFCSA-N
XLogP2.52
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-[4-(hydroxymethyl)phenoxy]oxan-3-yl]-5-methylthiophene-2-carboxamide?
The IUPAC name of N-[(3R,4R)-4-[4-(hydroxymethyl)phenoxy]oxan-3-yl]-5-methylthiophene-2-carboxamide (CID 91785262) is N-[(3R,4R)-4-[4-(hydroxymethyl)phenoxy]oxan-3-yl]-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[(3R,4R)-4-[4-(hydroxymethyl)phenoxy]oxan-3-yl]-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-[(3R,4R)-4-[4-(hydroxymethyl)phenoxy]oxan-3-yl]-5-methylthiophene-2-carboxamide is Cc1ccc(C(=O)N[C@@H]2COCC[C@H]2Oc2ccc(CO)cc2)s1.
What is the InChIKey of N-[(3R,4R)-4-[4-(hydroxymethyl)phenoxy]oxan-3-yl]-5-methylthiophene-2-carboxamide?
The InChIKey is BTKDGANNUHTGOH-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-12-2-7-17(24-12)18(21)19-15-11-22-9-8-16(15)23-14-5-3-13(10-20)4-6-14/h2-7,15-16,20H,8-11H2,1H3,(H,19,21)/t15-,16-/m1/s1.
What are the key properties of N-[(3R,4R)-4-[4-(hydroxymethyl)phenoxy]oxan-3-yl]-5-methylthiophene-2-carboxamide?
N-[(3R,4R)-4-[4-(hydroxymethyl)phenoxy]oxan-3-yl]-5-methylthiophene-2-carboxamide has a molecular weight of 347.44 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-[4-(hydroxymethyl)phenoxy]oxan-3-yl]-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 91785262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).