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

C18H17ClN4O2S — CID 650995

IUPAC2-[(3-chloro-7,8,9,10-tetrahydrophenanthridin-6-yl)sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
SMILESCc1nonc1NC(=O)CSc1nc2cc(Cl)ccc2c2c1CCCC2
InChIInChI=1S/C18H17ClN4O2S/c1-10-17(23-25-22-10)21-16(24)9-26-18-14-5-3-2-4-12(14)13-7-6-11(19)8-15(13)20-18/h6-8H,2-5,9H2,1H3,(H,21,23,24)
InChIKeyKZJUVEPDMFXBJC-UHFFFAOYSA-N
MW388.88 g/mol
LogP4.19
Rot. Bonds4

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

2-[(3-chloro-7,8,9,10-tetrahydrophenanthridin-6-yl)sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide (PubChem CID 650995) has the molecular formula C18H17ClN4O2S and a molecular weight of 388.88 g/mol. Its IUPAC name is 2-[(3-chloro-7,8,9,10-tetrahydrophenanthridin-6-yl)sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[(3-chloro-7,8,9,10-tetrahydrophenanthridin-6-yl)sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
PubChem CID650995
Molecular FormulaC18H17ClN4O2S
Molecular Weight388.88 g/mol
Exact Mass388.08
IUPAC Name2-[(3-chloro-7,8,9,10-tetrahydrophenanthridin-6-yl)sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
SMILESCc1nonc1NC(=O)CSc1nc2cc(Cl)ccc2c2c1CCCC2
InChIInChI=1S/C18H17ClN4O2S/c1-10-17(23-25-22-10)21-16(24)9-26-18-14-5-3-2-4-12(14)13-7-6-11(19)8-15(13)20-18/h6-8H,2-5,9H2,1H3,(H,21,23,24)
InChIKeyKZJUVEPDMFXBJC-UHFFFAOYSA-N
XLogP4.19
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-7,8,9,10-tetrahydrophenanthridin-6-yl)sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide?
The IUPAC name of 2-[(3-chloro-7,8,9,10-tetrahydrophenanthridin-6-yl)sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide (CID 650995) is 2-[(3-chloro-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-[(3-chloro-7,8,9,10-tetrahydrophenanthridin-6-yl)sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide?
The canonical SMILES for 2-[(3-chloro-7,8,9,10-tetrahydrophenanthridin-6-yl)sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide is Cc1nonc1NC(=O)CSc1nc2cc(Cl)ccc2c2c1CCCC2.
What is the InChIKey of 2-[(3-chloro-7,8,9,10-tetrahydrophenanthridin-6-yl)sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide?
The InChIKey is KZJUVEPDMFXBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2S/c1-10-17(23-25-22-10)21-16(24)9-26-18-14-5-3-2-4-12(14)13-7-6-11(19)8-15(13)20-18/h6-8H,2-5,9H2,1H3,(H,21,23,24).
What are the key properties of 2-[(3-chloro-7,8,9,10-tetrahydrophenanthridin-6-yl)sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide?
2-[(3-chloro-7,8,9,10-tetrahydrophenanthridin-6-yl)sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide has a molecular weight of 388.88 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-7,8,9,10-tetrahydrophenanthridin-6-yl)sulfanyl]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide is sourced from PubChem (CID 650995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).