N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-[2-(5,5-dimethyloxolan-2-yl)ethoxy]-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide

C28H41N3O6S — CID 172956654

IUPACN-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-[2-(5,5-dimethyloxolan-2-yl)ethoxy]-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide
SMILESCCC[C@@H](NC(=O)C1(C)CSC(/C(C)=N/OCCC2CCC(C)(C)O2)=N1)c1cc(OCC2CC2)cc(=O)o1
InChIInChI=1S/C28H41N3O6S/c1-6-7-22(23-14-21(15-24(32)36-23)34-16-19-8-9-19)29-26(33)28(5)17-38-25(30-28)18(2)31-35-13-11-20-10-12-27(3,4)37-20/h14-15,19-20,22H,6-13,16-17H2,1-5H3,(H,29,33)/b31-18+/t20?,22-,28?/m1/s1
InChIKeyGHGCJPUUKRGDSX-DOCFKRJWSA-N
MW547.72 g/mol
LogP5.03
Rot. Bonds13

About N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-[2-(5,5-dimethyloxolan-2-yl)ethoxy]-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide

N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-[2-(5,5-dimethyloxolan-2-yl)ethoxy]-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide (PubChem CID 172956654) has the molecular formula C28H41N3O6S and a molecular weight of 547.72 g/mol. Its IUPAC name is N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-[2-(5,5-dimethyloxolan-2-yl)ethoxy]-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-[2-(5,5-dimethyloxolan-2-yl)ethoxy]-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide
PubChem CID172956654
Molecular FormulaC28H41N3O6S
Molecular Weight547.72 g/mol
Exact Mass547.27
IUPAC NameN-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-[2-(5,5-dimethyloxolan-2-yl)ethoxy]-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide
SMILESCCC[C@@H](NC(=O)C1(C)CSC(/C(C)=N/OCCC2CCC(C)(C)O2)=N1)c1cc(OCC2CC2)cc(=O)o1
InChIInChI=1S/C28H41N3O6S/c1-6-7-22(23-14-21(15-24(32)36-23)34-16-19-8-9-19)29-26(33)28(5)17-38-25(30-28)18(2)31-35-13-11-20-10-12-27(3,4)37-20/h14-15,19-20,22H,6-13,16-17H2,1-5H3,(H,29,33)/b31-18+/t20?,22-,28?/m1/s1
InChIKeyGHGCJPUUKRGDSX-DOCFKRJWSA-N
XLogP5.03
TPSA111.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.72
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-[2-(5,5-dimethyloxolan-2-yl)ethoxy]-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-[2-(5,5-dimethyloxolan-2-yl)ethoxy]-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-[2-(5,5-dimethyloxolan-2-yl)ethoxy]-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide (CID 172956654) is N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-[2-(5,5-dimethyloxolan-2-yl)ethoxy]-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-[2-(5,5-dimethyloxolan-2-yl)ethoxy]-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-[2-(5,5-dimethyloxolan-2-yl)ethoxy]-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide is CCC[C@@H](NC(=O)C1(C)CSC(/C(C)=N/OCCC2CCC(C)(C)O2)=N1)c1cc(OCC2CC2)cc(=O)o1.
What is the InChIKey of N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-[2-(5,5-dimethyloxolan-2-yl)ethoxy]-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide?
The InChIKey is GHGCJPUUKRGDSX-DOCFKRJWSA-N. The full InChI is InChI=1S/C28H41N3O6S/c1-6-7-22(23-14-21(15-24(32)36-23)34-16-19-8-9-19)29-26(33)28(5)17-38-25(30-28)18(2)31-35-13-11-20-10-12-27(3,4)37-20/h14-15,19-20,22H,6-13,16-17H2,1-5H3,(H,29,33)/b31-18+/t20?,22-,28?/m1/s1.
What are the key properties of N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-[2-(5,5-dimethyloxolan-2-yl)ethoxy]-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide?
N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-[2-(5,5-dimethyloxolan-2-yl)ethoxy]-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide has a molecular weight of 547.72 g/mol, XLogP of 5.03, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-[2-(5,5-dimethyloxolan-2-yl)ethoxy]-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 172956654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).