(2R)-2-[2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3-dioxolan-2-yl]-2-(2-phenyl-2-sulfanylethyl)sulfanylacetamide

C20H25NO3S2 — CID 145385634

IUPAC(2R)-2-[2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3-dioxolan-2-yl]-2-(2-phenyl-2-sulfanylethyl)sulfanylacetamide
SMILESNC(=O)[C@H](SCC(S)c1ccccc1)C1(CC2=CCCC=C2)OCCO1
InChIInChI=1S/C20H25NO3S2/c21-19(22)18(26-14-17(25)16-9-5-2-6-10-16)20(23-11-12-24-20)13-15-7-3-1-4-8-15/h2-3,5-10,17-18,25H,1,4,11-14H2,(H2,21,22)/t17?,18-/m0/s1
InChIKeyJEZHPEIBIQUKFZ-ZVAWYAOSSA-N
MW391.56 g/mol
LogP3.65
Rot. Bonds8

About (2R)-2-[2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3-dioxolan-2-yl]-2-(2-phenyl-2-sulfanylethyl)sulfanylacetamide

(2R)-2-[2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3-dioxolan-2-yl]-2-(2-phenyl-2-sulfanylethyl)sulfanylacetamide (PubChem CID 145385634) has the molecular formula C20H25NO3S2 and a molecular weight of 391.56 g/mol. Its IUPAC name is (2R)-2-[2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3-dioxolan-2-yl]-2-(2-phenyl-2-sulfanylethyl)sulfanylacetamide.

Molecular Properties

Compound Name(2R)-2-[2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3-dioxolan-2-yl]-2-(2-phenyl-2-sulfanylethyl)sulfanylacetamide
PubChem CID145385634
Molecular FormulaC20H25NO3S2
Molecular Weight391.56 g/mol
Exact Mass391.13
IUPAC Name(2R)-2-[2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3-dioxolan-2-yl]-2-(2-phenyl-2-sulfanylethyl)sulfanylacetamide
SMILESNC(=O)[C@H](SCC(S)c1ccccc1)C1(CC2=CCCC=C2)OCCO1
InChIInChI=1S/C20H25NO3S2/c21-19(22)18(26-14-17(25)16-9-5-2-6-10-16)20(23-11-12-24-20)13-15-7-3-1-4-8-15/h2-3,5-10,17-18,25H,1,4,11-14H2,(H2,21,22)/t17?,18-/m0/s1
InChIKeyJEZHPEIBIQUKFZ-ZVAWYAOSSA-N
XLogP3.65
TPSA61.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(2-butyl-1,3-dioxolan-2-yl)-4-phenyl-1,3-dithiolane-2-carboxamide
CID 145385600
(2S)-2-(2-benzyl-1,3-dioxolan-2-yl)-4-phenyl-1,3-dithiolane-2-carboxamide
CID 145385609
(2R)-2-[2-(2-methylsulfanylethyl)-1,3-dioxolan-2-yl]-4-phenyl-1,3-dithiolane-2-carboxamide
CID 145385618
(2R)-2-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]-2-(1-phenyl-2-sulfanylethyl)sulfanylacetamide
CID 145385637
(2R)-2-[2-[2-(1,3-dioxolan-2-yl)ethyl]-1,3-dioxan-2-yl]-4-phenyl-1,3-dithiolane-2-carboxamide
CID 145385641
(2R)-2-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]-4-phenyl-1,3-dithiolane-2-carboxamide
CID 145385647
(2R)-4-phenyl-2-(2-propan-2-yl-1,3-dioxolan-2-yl)-1,3-dithiolane-2-carboxamide
CID 145385656

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3-dioxolan-2-yl]-2-(2-phenyl-2-sulfanylethyl)sulfanylacetamide?
The IUPAC name of (2R)-2-[2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3-dioxolan-2-yl]-2-(2-phenyl-2-sulfanylethyl)sulfanylacetamide (CID 145385634) is (2R)-2-[2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3-dioxolan-2-yl]-2-(2-phenyl-2-sulfanylethyl)sulfanylacetamide.
What is the SMILES notation for (2R)-2-[2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3-dioxolan-2-yl]-2-(2-phenyl-2-sulfanylethyl)sulfanylacetamide?
The canonical SMILES for (2R)-2-[2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3-dioxolan-2-yl]-2-(2-phenyl-2-sulfanylethyl)sulfanylacetamide is NC(=O)[C@H](SCC(S)c1ccccc1)C1(CC2=CCCC=C2)OCCO1.
What is the InChIKey of (2R)-2-[2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3-dioxolan-2-yl]-2-(2-phenyl-2-sulfanylethyl)sulfanylacetamide?
The InChIKey is JEZHPEIBIQUKFZ-ZVAWYAOSSA-N. The full InChI is InChI=1S/C20H25NO3S2/c21-19(22)18(26-14-17(25)16-9-5-2-6-10-16)20(23-11-12-24-20)13-15-7-3-1-4-8-15/h2-3,5-10,17-18,25H,1,4,11-14H2,(H2,21,22)/t17?,18-/m0/s1.
What are the key properties of (2R)-2-[2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3-dioxolan-2-yl]-2-(2-phenyl-2-sulfanylethyl)sulfanylacetamide?
(2R)-2-[2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3-dioxolan-2-yl]-2-(2-phenyl-2-sulfanylethyl)sulfanylacetamide has a molecular weight of 391.56 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3-dioxolan-2-yl]-2-(2-phenyl-2-sulfanylethyl)sulfanylacetamide is sourced from PubChem (CID 145385634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).