4-(cyclohexylcarbamoylamino)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide

C21H32N6O2S — CID 55537152

IUPAC4-(cyclohexylcarbamoylamino)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide
SMILESCSCCC(NC(=O)CCCNC(=O)NC1CCCCC1)c1nnc2ccccn12
InChIInChI=1S/C21H32N6O2S/c1-30-15-12-17(20-26-25-18-10-5-6-14-27(18)20)24-19(28)11-7-13-22-21(29)23-16-8-3-2-4-9-16/h5-6,10,14,16-17H,2-4,7-9,11-13,15H2,1H3,(H,24,28)(H2,22,23,29)
InChIKeyPIEZOYFRARBNGK-UHFFFAOYSA-N
MW432.59 g/mol
LogP3.05
Rot. Bonds10

About 4-(cyclohexylcarbamoylamino)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide

4-(cyclohexylcarbamoylamino)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide (PubChem CID 55537152) has the molecular formula C21H32N6O2S and a molecular weight of 432.59 g/mol. Its IUPAC name is 4-(cyclohexylcarbamoylamino)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide.

Molecular Properties

Compound Name4-(cyclohexylcarbamoylamino)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide
PubChem CID55537152
Molecular FormulaC21H32N6O2S
Molecular Weight432.59 g/mol
Exact Mass432.23
IUPAC Name4-(cyclohexylcarbamoylamino)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide
SMILESCSCCC(NC(=O)CCCNC(=O)NC1CCCCC1)c1nnc2ccccn12
InChIInChI=1S/C21H32N6O2S/c1-30-15-12-17(20-26-25-18-10-5-6-14-27(18)20)24-19(28)11-7-13-22-21(29)23-16-8-3-2-4-9-16/h5-6,10,14,16-17H,2-4,7-9,11-13,15H2,1H3,(H,24,28)(H2,22,23,29)
InChIKeyPIEZOYFRARBNGK-UHFFFAOYSA-N
XLogP3.05
TPSA100.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(methylamino)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide
CID 119837156
N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-thiophen-2-ylbutanamide
CID 51279614
N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-phenylacetamide
CID 42652598
N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 71828310
N-[2-[[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]amino]-2-oxoethyl]-2-phenylacetamide
CID 51285932
2,2,2-trichloro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 23474192
4-(1-methylindol-3-yl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide
CID 86207201
N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 51268673
3-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]but-2-enamide
CID 55535631
4-amino-3-methoxy-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide;dihydrochloride
CID 120594914
3-(3-chlorophenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide
CID 51278371
2-(1,3-dioxoisoindol-2-yl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 42650767

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylcarbamoylamino)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide?
The IUPAC name of 4-(cyclohexylcarbamoylamino)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide (CID 55537152) is 4-(cyclohexylcarbamoylamino)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide.
What is the SMILES notation for 4-(cyclohexylcarbamoylamino)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide?
The canonical SMILES for 4-(cyclohexylcarbamoylamino)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide is CSCCC(NC(=O)CCCNC(=O)NC1CCCCC1)c1nnc2ccccn12.
What is the InChIKey of 4-(cyclohexylcarbamoylamino)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide?
The InChIKey is PIEZOYFRARBNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O2S/c1-30-15-12-17(20-26-25-18-10-5-6-14-27(18)20)24-19(28)11-7-13-22-21(29)23-16-8-3-2-4-9-16/h5-6,10,14,16-17H,2-4,7-9,11-13,15H2,1H3,(H,24,28)(H2,22,23,29).
What are the key properties of 4-(cyclohexylcarbamoylamino)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide?
4-(cyclohexylcarbamoylamino)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide has a molecular weight of 432.59 g/mol, XLogP of 3.05, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylcarbamoylamino)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide is sourced from PubChem (CID 55537152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).