N-[(3R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]naphthalene-2-carboxamide

C18H21NO5S — CID 71171534

IUPACN-[(3R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]naphthalene-2-carboxamide
SMILESCS[C@@H]1OC(CO)[C@H](O)C(NC(=O)c2ccc3ccccc3c2)[C@H]1O
InChIInChI=1S/C18H21NO5S/c1-25-18-16(22)14(15(21)13(9-20)24-18)19-17(23)12-7-6-10-4-2-3-5-11(10)8-12/h2-8,13-16,18,20-22H,9H2,1H3,(H,19,23)/t13?,14?,15-,16+,18-/m0/s1
InChIKeyHYWXGAWINOSGGV-HKXOLIFUSA-N
MW363.44 g/mol
LogP0.74
Rot. Bonds4

About N-[(3R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]naphthalene-2-carboxamide

N-[(3R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]naphthalene-2-carboxamide (PubChem CID 71171534) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is N-[(3R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]naphthalene-2-carboxamide
PubChem CID71171534
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC NameN-[(3R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]naphthalene-2-carboxamide
SMILESCS[C@@H]1OC(CO)[C@H](O)C(NC(=O)c2ccc3ccccc3c2)[C@H]1O
InChIInChI=1S/C18H21NO5S/c1-25-18-16(22)14(15(21)13(9-20)24-18)19-17(23)12-7-6-10-4-2-3-5-11(10)8-12/h2-8,13-16,18,20-22H,9H2,1H3,(H,19,23)/t13?,14?,15-,16+,18-/m0/s1
InChIKeyHYWXGAWINOSGGV-HKXOLIFUSA-N
XLogP0.74
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]naphthalene-2-carboxamide?
The IUPAC name of N-[(3R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]naphthalene-2-carboxamide (CID 71171534) is N-[(3R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[(3R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]naphthalene-2-carboxamide?
The canonical SMILES for N-[(3R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]naphthalene-2-carboxamide is CS[C@@H]1OC(CO)[C@H](O)C(NC(=O)c2ccc3ccccc3c2)[C@H]1O.
What is the InChIKey of N-[(3R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]naphthalene-2-carboxamide?
The InChIKey is HYWXGAWINOSGGV-HKXOLIFUSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-25-18-16(22)14(15(21)13(9-20)24-18)19-17(23)12-7-6-10-4-2-3-5-11(10)8-12/h2-8,13-16,18,20-22H,9H2,1H3,(H,19,23)/t13?,14?,15-,16+,18-/m0/s1.
What are the key properties of N-[(3R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]naphthalene-2-carboxamide?
N-[(3R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]naphthalene-2-carboxamide has a molecular weight of 363.44 g/mol, XLogP of 0.74, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]naphthalene-2-carboxamide is sourced from PubChem (CID 71171534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).