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

C16H17N5O4S — CID 16666046

IUPAC4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-8-methyl-6-methylsulfonylcinnoline-3-carboxamide
SMILESCc1noc(Nc2c(C(N)=O)nnc3c(C)cc(S(C)(=O)=O)cc23)c1C
InChIInChI=1S/C16H17N5O4S/c1-7-5-10(26(4,23)24)6-11-12(7)19-20-14(15(17)22)13(11)18-16-8(2)9(3)21-25-16/h5-6H,1-4H3,(H2,17,22)(H,18,19)
InChIKeyPVSADRCKJGTLKX-UHFFFAOYSA-N
MW375.41 g/mol
LogP1.79
Rot. Bonds4

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

4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-8-methyl-6-methylsulfonylcinnoline-3-carboxamide (PubChem CID 16666046) has the molecular formula C16H17N5O4S and a molecular weight of 375.41 g/mol. Its IUPAC name is 4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-8-methyl-6-methylsulfonylcinnoline-3-carboxamide.

Molecular Properties

Compound Name4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-8-methyl-6-methylsulfonylcinnoline-3-carboxamide
PubChem CID16666046
Molecular FormulaC16H17N5O4S
Molecular Weight375.41 g/mol
Exact Mass375.10
IUPAC Name4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-8-methyl-6-methylsulfonylcinnoline-3-carboxamide
SMILESCc1noc(Nc2c(C(N)=O)nnc3c(C)cc(S(C)(=O)=O)cc23)c1C
InChIInChI=1S/C16H17N5O4S/c1-7-5-10(26(4,23)24)6-11-12(7)19-20-14(15(17)22)13(11)18-16-8(2)9(3)21-25-16/h5-6H,1-4H3,(H2,17,22)(H,18,19)
InChIKeyPVSADRCKJGTLKX-UHFFFAOYSA-N
XLogP1.79
TPSA141.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(3,4-Dimethyl-1,2-oxazol-5-yl)amino]-8-methyl-6-methylsulfanylcinnoline-3-carboxamide
CID 59842982

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-8-methyl-6-methylsulfonylcinnoline-3-carboxamide?
The IUPAC name of 4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-8-methyl-6-methylsulfonylcinnoline-3-carboxamide (CID 16666046) is 4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-8-methyl-6-methylsulfonylcinnoline-3-carboxamide.
What is the SMILES notation for 4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-8-methyl-6-methylsulfonylcinnoline-3-carboxamide?
The canonical SMILES for 4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-8-methyl-6-methylsulfonylcinnoline-3-carboxamide is Cc1noc(Nc2c(C(N)=O)nnc3c(C)cc(S(C)(=O)=O)cc23)c1C.
What is the InChIKey of 4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-8-methyl-6-methylsulfonylcinnoline-3-carboxamide?
The InChIKey is PVSADRCKJGTLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O4S/c1-7-5-10(26(4,23)24)6-11-12(7)19-20-14(15(17)22)13(11)18-16-8(2)9(3)21-25-16/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-methylsulfonylcinnoline-3-carboxamide?
4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-8-methyl-6-methylsulfonylcinnoline-3-carboxamide has a molecular weight of 375.41 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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-methylsulfonylcinnoline-3-carboxamide is sourced from PubChem (CID 16666046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).