5-[2-[1-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]cyclohexyl]ethynyl]pyridine-3-carboxamide

C21H24N4O3S — CID 92597427

IUPAC5-[2-[1-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]cyclohexyl]ethynyl]pyridine-3-carboxamide
SMILESCc1nc(SCC(=O)NC2(C#Cc3cncc(C(N)=O)c3)CCCCC2)oc1C
InChIInChI=1S/C21H24N4O3S/c1-14-15(2)28-20(24-14)29-13-18(26)25-21(7-4-3-5-8-21)9-6-16-10-17(19(22)27)12-23-11-16/h10-12H,3-5,7-8,13H2,1-2H3,(H2,22,27)(H,25,26)
InChIKeyOGYDXKVIKCHJCY-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.75
Rot. Bonds5

About 5-[2-[1-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]cyclohexyl]ethynyl]pyridine-3-carboxamide

5-[2-[1-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]cyclohexyl]ethynyl]pyridine-3-carboxamide (PubChem CID 92597427) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 5-[2-[1-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]cyclohexyl]ethynyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-[1-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]cyclohexyl]ethynyl]pyridine-3-carboxamide
PubChem CID92597427
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name5-[2-[1-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]cyclohexyl]ethynyl]pyridine-3-carboxamide
SMILESCc1nc(SCC(=O)NC2(C#Cc3cncc(C(N)=O)c3)CCCCC2)oc1C
InChIInChI=1S/C21H24N4O3S/c1-14-15(2)28-20(24-14)29-13-18(26)25-21(7-4-3-5-8-21)9-6-16-10-17(19(22)27)12-23-11-16/h10-12H,3-5,7-8,13H2,1-2H3,(H2,22,27)(H,25,26)
InChIKeyOGYDXKVIKCHJCY-UHFFFAOYSA-N
XLogP2.75
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]cyclohexyl]ethynyl]pyridine-3-carboxamide?
The IUPAC name of 5-[2-[1-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]cyclohexyl]ethynyl]pyridine-3-carboxamide (CID 92597427) is 5-[2-[1-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]cyclohexyl]ethynyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[2-[1-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]cyclohexyl]ethynyl]pyridine-3-carboxamide?
The canonical SMILES for 5-[2-[1-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]cyclohexyl]ethynyl]pyridine-3-carboxamide is Cc1nc(SCC(=O)NC2(C#Cc3cncc(C(N)=O)c3)CCCCC2)oc1C.
What is the InChIKey of 5-[2-[1-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]cyclohexyl]ethynyl]pyridine-3-carboxamide?
The InChIKey is OGYDXKVIKCHJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-14-15(2)28-20(24-14)29-13-18(26)25-21(7-4-3-5-8-21)9-6-16-10-17(19(22)27)12-23-11-16/h10-12H,3-5,7-8,13H2,1-2H3,(H2,22,27)(H,25,26).
What are the key properties of 5-[2-[1-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]cyclohexyl]ethynyl]pyridine-3-carboxamide?
5-[2-[1-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]cyclohexyl]ethynyl]pyridine-3-carboxamide has a molecular weight of 412.52 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]cyclohexyl]ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 92597427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).