3-[2-(cyclohexylcarbamoylamino)-1,3-thiazol-4-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide

C17H24N6O2S3 — CID 27454367

IUPAC3-[2-(cyclohexylcarbamoylamino)-1,3-thiazol-4-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCSc1nnc(NC(=O)CCc2csc(NC(=O)NC3CCCCC3)n2)s1
InChIInChI=1S/C17H24N6O2S3/c1-2-26-17-23-22-16(28-17)20-13(24)9-8-12-10-27-15(19-12)21-14(25)18-11-6-4-3-5-7-11/h10-11H,2-9H2,1H3,(H,20,22,24)(H2,18,19,21,25)
InChIKeyHEJSEIPTRCSXPF-UHFFFAOYSA-N
MW440.62 g/mol
LogP4.13
Rot. Bonds8

About 3-[2-(cyclohexylcarbamoylamino)-1,3-thiazol-4-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide

3-[2-(cyclohexylcarbamoylamino)-1,3-thiazol-4-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 27454367) has the molecular formula C17H24N6O2S3 and a molecular weight of 440.62 g/mol. Its IUPAC name is 3-[2-(cyclohexylcarbamoylamino)-1,3-thiazol-4-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[2-(cyclohexylcarbamoylamino)-1,3-thiazol-4-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID27454367
Molecular FormulaC17H24N6O2S3
Molecular Weight440.62 g/mol
Exact Mass440.11
IUPAC Name3-[2-(cyclohexylcarbamoylamino)-1,3-thiazol-4-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCSc1nnc(NC(=O)CCc2csc(NC(=O)NC3CCCCC3)n2)s1
InChIInChI=1S/C17H24N6O2S3/c1-2-26-17-23-22-16(28-17)20-13(24)9-8-12-10-27-15(19-12)21-14(25)18-11-6-4-3-5-7-11/h10-11H,2-9H2,1H3,(H,20,22,24)(H2,18,19,21,25)
InChIKeyHEJSEIPTRCSXPF-UHFFFAOYSA-N
XLogP4.13
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.62
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexylcarbamoylamino)-1,3-thiazol-4-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 3-[2-(cyclohexylcarbamoylamino)-1,3-thiazol-4-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (CID 27454367) is 3-[2-(cyclohexylcarbamoylamino)-1,3-thiazol-4-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 3-[2-(cyclohexylcarbamoylamino)-1,3-thiazol-4-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-[2-(cyclohexylcarbamoylamino)-1,3-thiazol-4-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is CCSc1nnc(NC(=O)CCc2csc(NC(=O)NC3CCCCC3)n2)s1.
What is the InChIKey of 3-[2-(cyclohexylcarbamoylamino)-1,3-thiazol-4-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is HEJSEIPTRCSXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O2S3/c1-2-26-17-23-22-16(28-17)20-13(24)9-8-12-10-27-15(19-12)21-14(25)18-11-6-4-3-5-7-11/h10-11H,2-9H2,1H3,(H,20,22,24)(H2,18,19,21,25).
What are the key properties of 3-[2-(cyclohexylcarbamoylamino)-1,3-thiazol-4-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
3-[2-(cyclohexylcarbamoylamino)-1,3-thiazol-4-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 440.62 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexylcarbamoylamino)-1,3-thiazol-4-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 27454367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).