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

C24H35N3O6S — CID 170086176

IUPACN-[1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-(4-hydroxybutoxy)-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide
SMILESCCCC(NC(=O)C1(C)CSC(/C(C)=N/OCCCCO)=N1)c1cc(OCC2CC2)cc(=O)o1
InChIInChI=1S/C24H35N3O6S/c1-4-7-19(20-12-18(13-21(29)33-20)31-14-17-8-9-17)25-23(30)24(3)15-34-22(26-24)16(2)27-32-11-6-5-10-28/h12-13,17,19,28H,4-11,14-15H2,1-3H3,(H,25,30)/b27-16+
InChIKeyUEJWECMVYRUGMG-JVWAILMASA-N
MW493.63 g/mol
LogP3.45
Rot. Bonds14

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

N-[1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-(4-hydroxybutoxy)-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide (PubChem CID 170086176) has the molecular formula C24H35N3O6S and a molecular weight of 493.63 g/mol. Its IUPAC name is N-[1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-(4-hydroxybutoxy)-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-(4-hydroxybutoxy)-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide
PubChem CID170086176
Molecular FormulaC24H35N3O6S
Molecular Weight493.63 g/mol
Exact Mass493.22
IUPAC NameN-[1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-(4-hydroxybutoxy)-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide
SMILESCCCC(NC(=O)C1(C)CSC(/C(C)=N/OCCCCO)=N1)c1cc(OCC2CC2)cc(=O)o1
InChIInChI=1S/C24H35N3O6S/c1-4-7-19(20-12-18(13-21(29)33-20)31-14-17-8-9-17)25-23(30)24(3)15-34-22(26-24)16(2)27-32-11-6-5-10-28/h12-13,17,19,28H,4-11,14-15H2,1-3H3,(H,25,30)/b27-16+
InChIKeyUEJWECMVYRUGMG-JVWAILMASA-N
XLogP3.45
TPSA122.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 53.45
H-Bond Donors ≤ 52
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'}

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Related Compounds

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
(4R)-2-[(E)-N-[[(3aS,4R,6R,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-C-methylcarbonimidoyl]-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-4-methyl-2-[(E)-C-methyl-N-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]carbonimidoyl]-5H-1,3-thiazole-4-carboxamide
CID 172981264
(4R)-N-[(1R)-1-(4-ethenoxy-6-oxopyran-2-yl)butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide
CID 162784740
(4R)-4-amino-2-[(E)-N-butoxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide
CID 170086648
(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-hydroxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide
CID 163924510
(4R)-4-amino-N-[(1R)-1-(4-butoxy-6-oxopyran-2-yl)butyl]-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-5H-1,3-thiazole-4-carboxamide
CID 154956560
(4R)-2-[N-[3-[2-(2-methoxyethoxy)ethoxy]-2-oxopropyl]-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide
CID 162784677
(4R)-2-(C,N-dimethylcarbonimidoyl)-4-methyl-N-[(1R)-1-(6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide
CID 163769864
N-[(1R)-1-[4-(cyclopropylmethoxy)-2-hydroxy-2H-pyran-6-yl]butyl]-4-methyl-2-prop-1-en-2-yl-5H-1,3-thiazole-4-carboxamide
CID 166980054
(4R)-N-[(1R)-1-[4-(3-aminopropoxy)-2-hydroxy-2H-pyran-6-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide
CID 154956634
(4R)-2-(1,1-diethoxyethyl)-N-[(1R)-1-(4-ethenyl-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide
CID 162784751
[(E)-1-[(4R)-4-amino-4-[[(1R)-1-(2-hydroxy-4-prop-2-enoxy-2H-pyran-6-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino] ethyl carbonate
CID 170089438

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-(4-hydroxybutoxy)-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-(4-hydroxybutoxy)-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide (CID 170086176) is N-[1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-(4-hydroxybutoxy)-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-(4-hydroxybutoxy)-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-(4-hydroxybutoxy)-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide is CCCC(NC(=O)C1(C)CSC(/C(C)=N/OCCCCO)=N1)c1cc(OCC2CC2)cc(=O)o1.
What is the InChIKey of N-[1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-(4-hydroxybutoxy)-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide?
The InChIKey is UEJWECMVYRUGMG-JVWAILMASA-N. The full InChI is InChI=1S/C24H35N3O6S/c1-4-7-19(20-12-18(13-21(29)33-20)31-14-17-8-9-17)25-23(30)24(3)15-34-22(26-24)16(2)27-32-11-6-5-10-28/h12-13,17,19,28H,4-11,14-15H2,1-3H3,(H,25,30)/b27-16+.
What are the key properties of N-[1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-(4-hydroxybutoxy)-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide?
N-[1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-(4-hydroxybutoxy)-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide has a molecular weight of 493.63 g/mol, XLogP of 3.45, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-(4-hydroxybutoxy)-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 170086176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).