4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-8-methyl-6-methylsulfanylcinnoline-3-carboxamide

C16H17N5O2S — CID 59842982

IUPAC4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-8-methyl-6-methylsulfanylcinnoline-3-carboxamide
SMILESCSc1cc(C)c2nnc(C(N)=O)c(Nc3onc(C)c3C)c2c1
InChIInChI=1S/C16H17N5O2S/c1-7-5-10(24-4)6-11-12(7)19-20-14(15(17)22)13(11)18-16-8(2)9(3)21-23-16/h5-6H,1-4H3,(H2,17,22)(H,18,19)
InChIKeyDUTHLEBWVUMWLL-UHFFFAOYSA-N
MW343.41 g/mol
LogP3.11
Rot. Bonds4

About 4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-8-methyl-6-methylsulfanylcinnoline-3-carboxamide

4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-8-methyl-6-methylsulfanylcinnoline-3-carboxamide (PubChem CID 59842982) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is 4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-8-methyl-6-methylsulfanylcinnoline-3-carboxamide.

Molecular Properties

Compound Name4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-8-methyl-6-methylsulfanylcinnoline-3-carboxamide
PubChem CID59842982
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC Name4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-8-methyl-6-methylsulfanylcinnoline-3-carboxamide
SMILESCSc1cc(C)c2nnc(C(N)=O)c(Nc3onc(C)c3C)c2c1
InChIInChI=1S/C16H17N5O2S/c1-7-5-10(24-4)6-11-12(7)19-20-14(15(17)22)13(11)18-16-8(2)9(3)21-23-16/h5-6H,1-4H3,(H2,17,22)(H,18,19)
InChIKeyDUTHLEBWVUMWLL-UHFFFAOYSA-N
XLogP3.11
TPSA106.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-8-methyl-6-methylsulfanylcinnoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-8-methyl-6-methylsulfanylcinnoline-3-carboxamide?
The IUPAC name of 4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-8-methyl-6-methylsulfanylcinnoline-3-carboxamide (CID 59842982) is 4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-8-methyl-6-methylsulfanylcinnoline-3-carboxamide.
What is the SMILES notation for 4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-8-methyl-6-methylsulfanylcinnoline-3-carboxamide?
The canonical SMILES for 4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-8-methyl-6-methylsulfanylcinnoline-3-carboxamide is CSc1cc(C)c2nnc(C(N)=O)c(Nc3onc(C)c3C)c2c1.
What is the InChIKey of 4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-8-methyl-6-methylsulfanylcinnoline-3-carboxamide?
The InChIKey is DUTHLEBWVUMWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S/c1-7-5-10(24-4)6-11-12(7)19-20-14(15(17)22)13(11)18-16-8(2)9(3)21-23-16/h5-6H,1-4H3,(H2,17,22)(H,18,19).
What are the key properties of 4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-8-methyl-6-methylsulfanylcinnoline-3-carboxamide?
4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-8-methyl-6-methylsulfanylcinnoline-3-carboxamide has a molecular weight of 343.41 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-8-methyl-6-methylsulfanylcinnoline-3-carboxamide is sourced from PubChem (CID 59842982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).