(4S,5S)-2,2-dimethyl-4-phenyl-N-[(2S)-4-thiophen-2-ylbut-3-yn-2-yl]-1,3-dioxan-5-amine

C20H23NO2S — CID 15188397

IUPAC(4S,5S)-2,2-dimethyl-4-phenyl-N-[(2S)-4-thiophen-2-ylbut-3-yn-2-yl]-1,3-dioxan-5-amine
SMILESC[C@@H](C#Cc1cccs1)N[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C20H23NO2S/c1-15(11-12-17-10-7-13-24-17)21-18-14-22-20(2,3)23-19(18)16-8-5-4-6-9-16/h4-10,13,15,18-19,21H,14H2,1-3H3/t15-,18-,19-/m0/s1
InChIKeyWTTNFCBBFDIONX-SNRMKQJTSA-N
MW341.48 g/mol
LogP3.97
Rot. Bonds3

About (4S,5S)-2,2-dimethyl-4-phenyl-N-[(2S)-4-thiophen-2-ylbut-3-yn-2-yl]-1,3-dioxan-5-amine

(4S,5S)-2,2-dimethyl-4-phenyl-N-[(2S)-4-thiophen-2-ylbut-3-yn-2-yl]-1,3-dioxan-5-amine (PubChem CID 15188397) has the molecular formula C20H23NO2S and a molecular weight of 341.48 g/mol. Its IUPAC name is (4S,5S)-2,2-dimethyl-4-phenyl-N-[(2S)-4-thiophen-2-ylbut-3-yn-2-yl]-1,3-dioxan-5-amine.

Molecular Properties

Compound Name(4S,5S)-2,2-dimethyl-4-phenyl-N-[(2S)-4-thiophen-2-ylbut-3-yn-2-yl]-1,3-dioxan-5-amine
PubChem CID15188397
Molecular FormulaC20H23NO2S
Molecular Weight341.48 g/mol
Exact Mass341.14
IUPAC Name(4S,5S)-2,2-dimethyl-4-phenyl-N-[(2S)-4-thiophen-2-ylbut-3-yn-2-yl]-1,3-dioxan-5-amine
SMILESC[C@@H](C#Cc1cccs1)N[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C20H23NO2S/c1-15(11-12-17-10-7-13-24-17)21-18-14-22-20(2,3)23-19(18)16-8-5-4-6-9-16/h4-10,13,15,18-19,21H,14H2,1-3H3/t15-,18-,19-/m0/s1
InChIKeyWTTNFCBBFDIONX-SNRMKQJTSA-N
XLogP3.97
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2,2-dimethyl-4-phenyl-N-[(2S)-4-thiophen-2-ylbut-3-yn-2-yl]-1,3-dioxan-5-amine?
The IUPAC name of (4S,5S)-2,2-dimethyl-4-phenyl-N-[(2S)-4-thiophen-2-ylbut-3-yn-2-yl]-1,3-dioxan-5-amine (CID 15188397) is (4S,5S)-2,2-dimethyl-4-phenyl-N-[(2S)-4-thiophen-2-ylbut-3-yn-2-yl]-1,3-dioxan-5-amine.
What is the SMILES notation for (4S,5S)-2,2-dimethyl-4-phenyl-N-[(2S)-4-thiophen-2-ylbut-3-yn-2-yl]-1,3-dioxan-5-amine?
The canonical SMILES for (4S,5S)-2,2-dimethyl-4-phenyl-N-[(2S)-4-thiophen-2-ylbut-3-yn-2-yl]-1,3-dioxan-5-amine is C[C@@H](C#Cc1cccs1)N[C@H]1COC(C)(C)O[C@H]1c1ccccc1.
What is the InChIKey of (4S,5S)-2,2-dimethyl-4-phenyl-N-[(2S)-4-thiophen-2-ylbut-3-yn-2-yl]-1,3-dioxan-5-amine?
The InChIKey is WTTNFCBBFDIONX-SNRMKQJTSA-N. The full InChI is InChI=1S/C20H23NO2S/c1-15(11-12-17-10-7-13-24-17)21-18-14-22-20(2,3)23-19(18)16-8-5-4-6-9-16/h4-10,13,15,18-19,21H,14H2,1-3H3/t15-,18-,19-/m0/s1.
What are the key properties of (4S,5S)-2,2-dimethyl-4-phenyl-N-[(2S)-4-thiophen-2-ylbut-3-yn-2-yl]-1,3-dioxan-5-amine?
(4S,5S)-2,2-dimethyl-4-phenyl-N-[(2S)-4-thiophen-2-ylbut-3-yn-2-yl]-1,3-dioxan-5-amine has a molecular weight of 341.48 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2,2-dimethyl-4-phenyl-N-[(2S)-4-thiophen-2-ylbut-3-yn-2-yl]-1,3-dioxan-5-amine is sourced from PubChem (CID 15188397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).