N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

C17H18N2O4S — CID 134713829

IUPACN-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide
SMILESO=C(N[C@H]1COC[C@H]1Cc1ccncc1)c1scc2c1OCCO2
InChIInChI=1S/C17H18N2O4S/c20-17(16-15-14(10-24-16)22-5-6-23-15)19-13-9-21-8-12(13)7-11-1-3-18-4-2-11/h1-4,10,12-13H,5-9H2,(H,19,20)/t12-,13+/m1/s1
InChIKeyZECGRGSVTYGWBN-OLZOCXBDSA-N
MW346.41 g/mol
LogP1.90
Rot. Bonds4

About N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide (PubChem CID 134713829) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide
PubChem CID134713829
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC NameN-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide
SMILESO=C(N[C@H]1COC[C@H]1Cc1ccncc1)c1scc2c1OCCO2
InChIInChI=1S/C17H18N2O4S/c20-17(16-15-14(10-24-16)22-5-6-23-15)19-13-9-21-8-12(13)7-11-1-3-18-4-2-11/h1-4,10,12-13H,5-9H2,(H,19,20)/t12-,13+/m1/s1
InChIKeyZECGRGSVTYGWBN-OLZOCXBDSA-N
XLogP1.90
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide?
The IUPAC name of N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide (CID 134713829) is N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide.
What is the SMILES notation for N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide?
The canonical SMILES for N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide is O=C(N[C@H]1COC[C@H]1Cc1ccncc1)c1scc2c1OCCO2.
What is the InChIKey of N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide?
The InChIKey is ZECGRGSVTYGWBN-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H18N2O4S/c20-17(16-15-14(10-24-16)22-5-6-23-15)19-13-9-21-8-12(13)7-11-1-3-18-4-2-11/h1-4,10,12-13H,5-9H2,(H,19,20)/t12-,13+/m1/s1.
What are the key properties of N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide?
N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide has a molecular weight of 346.41 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide is sourced from PubChem (CID 134713829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).