2-[(2,3-dimethyl-7,8,9,10-tetrahydrophenanthridin-6-yl)sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

C20H22N4O2S — CID 651110

IUPAC2-[(2,3-dimethyl-7,8,9,10-tetrahydrophenanthridin-6-yl)sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
SMILESCc1cc2nc(SCC(=O)Nc3nonc3C)c3c(c2cc1C)CCCC3
InChIInChI=1S/C20H22N4O2S/c1-11-8-16-14-6-4-5-7-15(14)20(21-17(16)9-12(11)2)27-10-18(25)22-19-13(3)23-26-24-19/h8-9H,4-7,10H2,1-3H3,(H,22,24,25)
InChIKeyVJEIHWFCIBHXTM-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.15
Rot. Bonds4

About 2-[(2,3-dimethyl-7,8,9,10-tetrahydrophenanthridin-6-yl)sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

2-[(2,3-dimethyl-7,8,9,10-tetrahydrophenanthridin-6-yl)sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide (PubChem CID 651110) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-[(2,3-dimethyl-7,8,9,10-tetrahydrophenanthridin-6-yl)sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[(2,3-dimethyl-7,8,9,10-tetrahydrophenanthridin-6-yl)sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
PubChem CID651110
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name2-[(2,3-dimethyl-7,8,9,10-tetrahydrophenanthridin-6-yl)sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
SMILESCc1cc2nc(SCC(=O)Nc3nonc3C)c3c(c2cc1C)CCCC3
InChIInChI=1S/C20H22N4O2S/c1-11-8-16-14-6-4-5-7-15(14)20(21-17(16)9-12(11)2)27-10-18(25)22-19-13(3)23-26-24-19/h8-9H,4-7,10H2,1-3H3,(H,22,24,25)
InChIKeyVJEIHWFCIBHXTM-UHFFFAOYSA-N
XLogP4.15
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethyl-7,8,9,10-tetrahydrophenanthridin-6-yl)sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide?
The IUPAC name of 2-[(2,3-dimethyl-7,8,9,10-tetrahydrophenanthridin-6-yl)sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide (CID 651110) is 2-[(2,3-dimethyl-7,8,9,10-tetrahydrophenanthridin-6-yl)sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide.
What is the SMILES notation for 2-[(2,3-dimethyl-7,8,9,10-tetrahydrophenanthridin-6-yl)sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide?
The canonical SMILES for 2-[(2,3-dimethyl-7,8,9,10-tetrahydrophenanthridin-6-yl)sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide is Cc1cc2nc(SCC(=O)Nc3nonc3C)c3c(c2cc1C)CCCC3.
What is the InChIKey of 2-[(2,3-dimethyl-7,8,9,10-tetrahydrophenanthridin-6-yl)sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide?
The InChIKey is VJEIHWFCIBHXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-11-8-16-14-6-4-5-7-15(14)20(21-17(16)9-12(11)2)27-10-18(25)22-19-13(3)23-26-24-19/h8-9H,4-7,10H2,1-3H3,(H,22,24,25).
What are the key properties of 2-[(2,3-dimethyl-7,8,9,10-tetrahydrophenanthridin-6-yl)sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide?
2-[(2,3-dimethyl-7,8,9,10-tetrahydrophenanthridin-6-yl)sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide has a molecular weight of 382.49 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethyl-7,8,9,10-tetrahydrophenanthridin-6-yl)sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide is sourced from PubChem (CID 651110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).