4-(1,3-dithiolan-2-yl)-N-[2-[[(3R)-oxolan-3-yl]methyl]pyrazol-3-yl]benzamide

C18H21N3O2S2 — CID 97077993

IUPAC4-(1,3-dithiolan-2-yl)-N-[2-[[(3R)-oxolan-3-yl]methyl]pyrazol-3-yl]benzamide
SMILESO=C(Nc1ccnn1C[C@H]1CCOC1)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C18H21N3O2S2/c22-17(14-1-3-15(4-2-14)18-24-9-10-25-18)20-16-5-7-19-21(16)11-13-6-8-23-12-13/h1-5,7,13,18H,6,8-12H2,(H,20,22)/t13-/m1/s1
InChIKeyRKJPNHPCXWMYSI-CYBMUJFWSA-N
MW375.52 g/mol
LogP3.65
Rot. Bonds5

About 4-(1,3-dithiolan-2-yl)-N-[2-[[(3R)-oxolan-3-yl]methyl]pyrazol-3-yl]benzamide

4-(1,3-dithiolan-2-yl)-N-[2-[[(3R)-oxolan-3-yl]methyl]pyrazol-3-yl]benzamide (PubChem CID 97077993) has the molecular formula C18H21N3O2S2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 4-(1,3-dithiolan-2-yl)-N-[2-[[(3R)-oxolan-3-yl]methyl]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-(1,3-dithiolan-2-yl)-N-[2-[[(3R)-oxolan-3-yl]methyl]pyrazol-3-yl]benzamide
PubChem CID97077993
Molecular FormulaC18H21N3O2S2
Molecular Weight375.52 g/mol
Exact Mass375.11
IUPAC Name4-(1,3-dithiolan-2-yl)-N-[2-[[(3R)-oxolan-3-yl]methyl]pyrazol-3-yl]benzamide
SMILESO=C(Nc1ccnn1C[C@H]1CCOC1)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C18H21N3O2S2/c22-17(14-1-3-15(4-2-14)18-24-9-10-25-18)20-16-5-7-19-21(16)11-13-6-8-23-12-13/h1-5,7,13,18H,6,8-12H2,(H,20,22)/t13-/m1/s1
InChIKeyRKJPNHPCXWMYSI-CYBMUJFWSA-N
XLogP3.65
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dithiolan-2-yl)-N-[2-[[(3R)-oxolan-3-yl]methyl]pyrazol-3-yl]benzamide?
The IUPAC name of 4-(1,3-dithiolan-2-yl)-N-[2-[[(3R)-oxolan-3-yl]methyl]pyrazol-3-yl]benzamide (CID 97077993) is 4-(1,3-dithiolan-2-yl)-N-[2-[[(3R)-oxolan-3-yl]methyl]pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-(1,3-dithiolan-2-yl)-N-[2-[[(3R)-oxolan-3-yl]methyl]pyrazol-3-yl]benzamide?
The canonical SMILES for 4-(1,3-dithiolan-2-yl)-N-[2-[[(3R)-oxolan-3-yl]methyl]pyrazol-3-yl]benzamide is O=C(Nc1ccnn1C[C@H]1CCOC1)c1ccc(C2SCCS2)cc1.
What is the InChIKey of 4-(1,3-dithiolan-2-yl)-N-[2-[[(3R)-oxolan-3-yl]methyl]pyrazol-3-yl]benzamide?
The InChIKey is RKJPNHPCXWMYSI-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21N3O2S2/c22-17(14-1-3-15(4-2-14)18-24-9-10-25-18)20-16-5-7-19-21(16)11-13-6-8-23-12-13/h1-5,7,13,18H,6,8-12H2,(H,20,22)/t13-/m1/s1.
What are the key properties of 4-(1,3-dithiolan-2-yl)-N-[2-[[(3R)-oxolan-3-yl]methyl]pyrazol-3-yl]benzamide?
4-(1,3-dithiolan-2-yl)-N-[2-[[(3R)-oxolan-3-yl]methyl]pyrazol-3-yl]benzamide has a molecular weight of 375.52 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dithiolan-2-yl)-N-[2-[[(3R)-oxolan-3-yl]methyl]pyrazol-3-yl]benzamide is sourced from PubChem (CID 97077993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).