N-(3-acetylphenyl)-2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide

C30H31N5O5S — CID 5079582

About N-(3-acetylphenyl)-2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide

N-(3-acetylphenyl)-2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide (PubChem CID 5079582) has the molecular formula C30H31N5O5S and a molecular weight of 573.68 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-(3-acetylphenyl)-2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide
• PubChem CID: 5079582
• Molecular Formula: C30H31N5O5S
• Molecular Weight: 573.68 g/mol
• Exact Mass: 573.20
• IUPAC Name: N-(3-acetylphenyl)-2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide
• SMILES: CC(=O)c1cccc(NC(=O)Cc2ccc(C3OC(CSc4nnnn4C)CC(c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C30H31N5O5S/c1-19(37)24-4-3-5-25(15-24)31-28(38)14-20-6-12-23(13-7-20)29-39-26(18-41-30-32-33-34-35(30)2)16-27(40-29)22-10-8-21(17-36)9-11-22/h3-13,15,26-27,29,36H,14,16-18H2,1-2H3,(H,31,38)
• InChIKey: XSOZOXYZCCOSQY-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 128.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.68
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide?

The IUPAC name of N-(3-acetylphenyl)-2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide (CID 5079582) is N-(3-acetylphenyl)-2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide.

What is the SMILES notation for N-(3-acetylphenyl)-2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide?

The canonical SMILES for N-(3-acetylphenyl)-2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide is CC(=O)c1cccc(NC(=O)Cc2ccc(C3OC(CSc4nnnn4C)CC(c4ccc(CO)cc4)O3)cc2)c1.

What is the InChIKey of N-(3-acetylphenyl)-2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide?

The InChIKey is XSOZOXYZCCOSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O5S/c1-19(37)24-4-3-5-25(15-24)31-28(38)14-20-6-12-23(13-7-20)29-39-26(18-41-30-32-33-34-35(30)2)16-27(40-29)22-10-8-21(17-36)9-11-22/h3-13,15,26-27,29,36H,14,16-18H2,1-2H3,(H,31,38).

What are the key properties of N-(3-acetylphenyl)-2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide?

N-(3-acetylphenyl)-2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide has a molecular weight of 573.68 g/mol, XLogP of 4.42, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-acetylphenyl)-2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide is sourced from PubChem (CID 5079582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).