4-(difluoromethyl)-N-[[1-(4-methoxybutanoylamino)cyclohexyl]methyl]-1,3-thiazole-5-carboxamide

C17H25F2N3O3S — CID 138007553

IUPAC4-(difluoromethyl)-N-[[1-(4-methoxybutanoylamino)cyclohexyl]methyl]-1,3-thiazole-5-carboxamide
SMILESCOCCCC(=O)NC1(CNC(=O)c2scnc2C(F)F)CCCCC1
InChIInChI=1S/C17H25F2N3O3S/c1-25-9-5-6-12(23)22-17(7-3-2-4-8-17)10-20-16(24)14-13(15(18)19)21-11-26-14/h11,15H,2-10H2,1H3,(H,20,24)(H,22,23)
InChIKeyVUOUEAZRBPTIKO-UHFFFAOYSA-N
MW389.47 g/mol
LogP3.06
Rot. Bonds9

About 4-(difluoromethyl)-N-[[1-(4-methoxybutanoylamino)cyclohexyl]methyl]-1,3-thiazole-5-carboxamide

4-(difluoromethyl)-N-[[1-(4-methoxybutanoylamino)cyclohexyl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 138007553) has the molecular formula C17H25F2N3O3S and a molecular weight of 389.47 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-[[1-(4-methoxybutanoylamino)cyclohexyl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-(difluoromethyl)-N-[[1-(4-methoxybutanoylamino)cyclohexyl]methyl]-1,3-thiazole-5-carboxamide
PubChem CID138007553
Molecular FormulaC17H25F2N3O3S
Molecular Weight389.47 g/mol
Exact Mass389.16
IUPAC Name4-(difluoromethyl)-N-[[1-(4-methoxybutanoylamino)cyclohexyl]methyl]-1,3-thiazole-5-carboxamide
SMILESCOCCCC(=O)NC1(CNC(=O)c2scnc2C(F)F)CCCCC1
InChIInChI=1S/C17H25F2N3O3S/c1-25-9-5-6-12(23)22-17(7-3-2-4-8-17)10-20-16(24)14-13(15(18)19)21-11-26-14/h11,15H,2-10H2,1H3,(H,20,24)(H,22,23)
InChIKeyVUOUEAZRBPTIKO-UHFFFAOYSA-N
XLogP3.06
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-N-[[1-(4-methoxybutanoylamino)cyclohexyl]methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-(difluoromethyl)-N-[[1-(4-methoxybutanoylamino)cyclohexyl]methyl]-1,3-thiazole-5-carboxamide (CID 138007553) is 4-(difluoromethyl)-N-[[1-(4-methoxybutanoylamino)cyclohexyl]methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-(difluoromethyl)-N-[[1-(4-methoxybutanoylamino)cyclohexyl]methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-(difluoromethyl)-N-[[1-(4-methoxybutanoylamino)cyclohexyl]methyl]-1,3-thiazole-5-carboxamide is COCCCC(=O)NC1(CNC(=O)c2scnc2C(F)F)CCCCC1.
What is the InChIKey of 4-(difluoromethyl)-N-[[1-(4-methoxybutanoylamino)cyclohexyl]methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is VUOUEAZRBPTIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N3O3S/c1-25-9-5-6-12(23)22-17(7-3-2-4-8-17)10-20-16(24)14-13(15(18)19)21-11-26-14/h11,15H,2-10H2,1H3,(H,20,24)(H,22,23).
What are the key properties of 4-(difluoromethyl)-N-[[1-(4-methoxybutanoylamino)cyclohexyl]methyl]-1,3-thiazole-5-carboxamide?
4-(difluoromethyl)-N-[[1-(4-methoxybutanoylamino)cyclohexyl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 389.47 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-N-[[1-(4-methoxybutanoylamino)cyclohexyl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 138007553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).