N-[4-amino-5-[(4-amino-4-oxobutyl)iminomethyl]-2-(furan-3-yl)phenyl]-2-(6-fluoro-3-pyridinyl)-1,3-thiazole-4-carboxamide

C24H21FN6O3S — CID 176659517

IUPACN-[4-amino-5-[(4-amino-4-oxobutyl)iminomethyl]-2-(furan-3-yl)phenyl]-2-(6-fluoro-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESNC(=O)CCC/N=C/c1cc(NC(=O)c2csc(-c3ccc(F)nc3)n2)c(-c2ccoc2)cc1N
InChIInChI=1S/C24H21FN6O3S/c25-21-4-3-14(11-29-21)24-31-20(13-35-24)23(33)30-19-8-16(10-28-6-1-2-22(27)32)18(26)9-17(19)15-5-7-34-12-15/h3-5,7-13H,1-2,6,26H2,(H2,27,32)(H,30,33)/b28-10+
InChIKeyPDCPHTBICZKMPE-ORBVJSQLSA-N
MW492.54 g/mol
LogP4.12
Rot. Bonds9

About N-[4-amino-5-[(4-amino-4-oxobutyl)iminomethyl]-2-(furan-3-yl)phenyl]-2-(6-fluoro-3-pyridinyl)-1,3-thiazole-4-carboxamide

N-[4-amino-5-[(4-amino-4-oxobutyl)iminomethyl]-2-(furan-3-yl)phenyl]-2-(6-fluoro-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 176659517) has the molecular formula C24H21FN6O3S and a molecular weight of 492.54 g/mol. Its IUPAC name is N-[4-amino-5-[(4-amino-4-oxobutyl)iminomethyl]-2-(furan-3-yl)phenyl]-2-(6-fluoro-3-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-amino-5-[(4-amino-4-oxobutyl)iminomethyl]-2-(furan-3-yl)phenyl]-2-(6-fluoro-3-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID176659517
Molecular FormulaC24H21FN6O3S
Molecular Weight492.54 g/mol
Exact Mass492.14
IUPAC NameN-[4-amino-5-[(4-amino-4-oxobutyl)iminomethyl]-2-(furan-3-yl)phenyl]-2-(6-fluoro-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESNC(=O)CCC/N=C/c1cc(NC(=O)c2csc(-c3ccc(F)nc3)n2)c(-c2ccoc2)cc1N
InChIInChI=1S/C24H21FN6O3S/c25-21-4-3-14(11-29-21)24-31-20(13-35-24)23(33)30-19-8-16(10-28-6-1-2-22(27)32)18(26)9-17(19)15-5-7-34-12-15/h3-5,7-13H,1-2,6,26H2,(H2,27,32)(H,30,33)/b28-10+
InChIKeyPDCPHTBICZKMPE-ORBVJSQLSA-N
XLogP4.12
TPSA149.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Myc-IN-2
CID 145985805
N-((3-(furan-3-yl)pyrazin-2-yl)methyl)thiazole-4-carboxamide
CID 122163006
3-fluoro-N-[4-[2-methyl-5-(1,3-thiazol-2-yl)furan-3-yl]phenyl]pyridine-4-carboxamide
CID 24875874
3,5-difluoro-N-[4-[2-methyl-5-(1,3-thiazol-2-yl)furan-3-yl]phenyl]pyridine-4-carboxamide
CID 24875876
N-(2-carbamoyl-5-methylphenyl)-2-[6-(2,2,2-trifluoroethoxy)pyridin-3-yl]-1,3-thiazole-4-carboxamide
CID 42639277
N-[2-(4-fluorophenyl)phenyl]-2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208537
N-[2-(4-fluorophenyl)phenyl]-2-[1-[3-(furan-2-yl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209456
3-fluoro-5-methyl-N-[4-[2-methyl-5-(1,3-thiazol-2-yl)furan-3-yl]phenyl]pyridine-4-carboxamide
CID 70312634
N-[4-[[5-fluoro-2-[3-(4-formylphenyl)phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 87492791
2-[1-[3-(furan-2-yl)propanethioyl]piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide
CID 89373800
N-[2-(1-aminoethenyl)-5-methylphenyl]-2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3-thiazole-4-carboxamide;methane
CID 143815913
N-(2-carbamoyl-5-methylphenyl)-2-[6-(2,2,2-trifluoroethoxy)pyridin-3-yl]-1,3-thiazole-4-carboxamide;N-(2-carbamoyl-5-methylphenyl)-2-[4-(trifluoromethyl)pyridin-3-yl]-1,3-thiazole-4-carboxamide
CID 159350272

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-5-[(4-amino-4-oxobutyl)iminomethyl]-2-(furan-3-yl)phenyl]-2-(6-fluoro-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-amino-5-[(4-amino-4-oxobutyl)iminomethyl]-2-(furan-3-yl)phenyl]-2-(6-fluoro-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 176659517) is N-[4-amino-5-[(4-amino-4-oxobutyl)iminomethyl]-2-(furan-3-yl)phenyl]-2-(6-fluoro-3-pyridinyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-amino-5-[(4-amino-4-oxobutyl)iminomethyl]-2-(furan-3-yl)phenyl]-2-(6-fluoro-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-amino-5-[(4-amino-4-oxobutyl)iminomethyl]-2-(furan-3-yl)phenyl]-2-(6-fluoro-3-pyridinyl)-1,3-thiazole-4-carboxamide is NC(=O)CCC/N=C/c1cc(NC(=O)c2csc(-c3ccc(F)nc3)n2)c(-c2ccoc2)cc1N.
What is the InChIKey of N-[4-amino-5-[(4-amino-4-oxobutyl)iminomethyl]-2-(furan-3-yl)phenyl]-2-(6-fluoro-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is PDCPHTBICZKMPE-ORBVJSQLSA-N. The full InChI is InChI=1S/C24H21FN6O3S/c25-21-4-3-14(11-29-21)24-31-20(13-35-24)23(33)30-19-8-16(10-28-6-1-2-22(27)32)18(26)9-17(19)15-5-7-34-12-15/h3-5,7-13H,1-2,6,26H2,(H2,27,32)(H,30,33)/b28-10+.
What are the key properties of N-[4-amino-5-[(4-amino-4-oxobutyl)iminomethyl]-2-(furan-3-yl)phenyl]-2-(6-fluoro-3-pyridinyl)-1,3-thiazole-4-carboxamide?
N-[4-amino-5-[(4-amino-4-oxobutyl)iminomethyl]-2-(furan-3-yl)phenyl]-2-(6-fluoro-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 492.54 g/mol, XLogP of 4.12, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-5-[(4-amino-4-oxobutyl)iminomethyl]-2-(furan-3-yl)phenyl]-2-(6-fluoro-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 176659517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).