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

C23H19FN6O3S — CID 176659508

IUPACN-[4-amino-5-[(3-amino-3-oxopropyl)iminomethyl]-2-(furan-3-yl)phenyl]-2-(6-fluoro-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESNC(=O)CC/N=C/c1cc(NC(=O)c2csc(-c3ccc(F)nc3)n2)c(-c2ccoc2)cc1N
InChIInChI=1S/C23H19FN6O3S/c24-20-2-1-13(10-28-20)23-30-19(12-34-23)22(32)29-18-7-15(9-27-5-3-21(26)31)17(25)8-16(18)14-4-6-33-11-14/h1-2,4,6-12H,3,5,25H2,(H2,26,31)(H,29,32)/b27-9+
InChIKeyLMVGGJBWKFVMJL-OXUBWTJQSA-N
MW478.51 g/mol
LogP3.73
Rot. Bonds8

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

N-[4-amino-5-[(3-amino-3-oxopropyl)iminomethyl]-2-(furan-3-yl)phenyl]-2-(6-fluoro-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 176659508) has the molecular formula C23H19FN6O3S and a molecular weight of 478.51 g/mol. Its IUPAC name is N-[4-amino-5-[(3-amino-3-oxopropyl)iminomethyl]-2-(furan-3-yl)phenyl]-2-(6-fluoro-3-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-amino-5-[(3-amino-3-oxopropyl)iminomethyl]-2-(furan-3-yl)phenyl]-2-(6-fluoro-3-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID176659508
Molecular FormulaC23H19FN6O3S
Molecular Weight478.51 g/mol
Exact Mass478.12
IUPAC NameN-[4-amino-5-[(3-amino-3-oxopropyl)iminomethyl]-2-(furan-3-yl)phenyl]-2-(6-fluoro-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESNC(=O)CC/N=C/c1cc(NC(=O)c2csc(-c3ccc(F)nc3)n2)c(-c2ccoc2)cc1N
InChIInChI=1S/C23H19FN6O3S/c24-20-2-1-13(10-28-20)23-30-19(12-34-23)22(32)29-18-7-15(9-27-5-3-21(26)31)17(25)8-16(18)14-4-6-33-11-14/h1-2,4,6-12H,3,5,25H2,(H2,26,31)(H,29,32)/b27-9+
InChIKeyLMVGGJBWKFVMJL-OXUBWTJQSA-N
XLogP3.73
TPSA149.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-amino-2-(furan-3-yl)-5-[(3-hydroxy-3-methylbutyl)iminomethyl]phenyl]-2-(6-methyl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 176659455
N-[4-amino-2-(furan-3-yl)-5-[(3-hydroxy-3-methylbutyl)iminomethyl]phenyl]-2-(1,3-oxazol-4-yl)-1,3-thiazole-4-carboxamide
CID 176659407
N-[4-amino-2-(furan-3-yl)-5-[(3-hydroxy-3-methylbutyl)iminomethyl]phenyl]-2-(3,4-dihydropyridin-4-yl)-1,3-thiazole-4-carboxamide
CID 176659480
N-[4-amino-3-(furan-3-yl)-5-[(3-hydroxy-3-methylbutyl)iminomethyl]phenyl]-2-(2-amino-4-pyridinyl)-1,3-thiazole-4-carboxamide
CID 176659505
N-[4-amino-2-[(Z)-1-amino-3-iminoprop-1-enyl]-5-[2-(dimethylamino)ethyliminomethyl]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 176659394
2-(furan-3-yl)-N-[(3-hydroxythiolan-3-yl)methyl]-1,3-thiazole-4-carboxamide
CID 111596989
N-[2-(aminomethyl)cyclohexyl]-2-(furan-3-yl)-1,3-thiazole-4-carboxamide
CID 119612533
2-(furan-3-yl)-N-(5-piperidin-4-yl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 120998447
2-(furan-3-yl)-N-[(4-hydroxythian-4-yl)methyl]-1,3-thiazole-4-carboxamide
CID 111484969
N-(2,4-difluorophenyl)-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 4529483
(2R)-2-[[2-(furan-3-yl)-1,3-thiazole-4-carbonyl]amino]-2,3-dimethylbutanoic acid
CID 97337419
N-(2-carbamoylphenyl)-2-(4-ethylphenyl)-1,3-thiazole-4-carboxamide
CID 9399310

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-5-[(3-amino-3-oxopropyl)iminomethyl]-2-(furan-3-yl)phenyl]-2-(6-fluoro-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-amino-5-[(3-amino-3-oxopropyl)iminomethyl]-2-(furan-3-yl)phenyl]-2-(6-fluoro-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 176659508) is N-[4-amino-5-[(3-amino-3-oxopropyl)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-[(3-amino-3-oxopropyl)iminomethyl]-2-(furan-3-yl)phenyl]-2-(6-fluoro-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-amino-5-[(3-amino-3-oxopropyl)iminomethyl]-2-(furan-3-yl)phenyl]-2-(6-fluoro-3-pyridinyl)-1,3-thiazole-4-carboxamide is NC(=O)CC/N=C/c1cc(NC(=O)c2csc(-c3ccc(F)nc3)n2)c(-c2ccoc2)cc1N.
What is the InChIKey of N-[4-amino-5-[(3-amino-3-oxopropyl)iminomethyl]-2-(furan-3-yl)phenyl]-2-(6-fluoro-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is LMVGGJBWKFVMJL-OXUBWTJQSA-N. The full InChI is InChI=1S/C23H19FN6O3S/c24-20-2-1-13(10-28-20)23-30-19(12-34-23)22(32)29-18-7-15(9-27-5-3-21(26)31)17(25)8-16(18)14-4-6-33-11-14/h1-2,4,6-12H,3,5,25H2,(H2,26,31)(H,29,32)/b27-9+.
What are the key properties of N-[4-amino-5-[(3-amino-3-oxopropyl)iminomethyl]-2-(furan-3-yl)phenyl]-2-(6-fluoro-3-pyridinyl)-1,3-thiazole-4-carboxamide?
N-[4-amino-5-[(3-amino-3-oxopropyl)iminomethyl]-2-(furan-3-yl)phenyl]-2-(6-fluoro-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 478.51 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-5-[(3-amino-3-oxopropyl)iminomethyl]-2-(furan-3-yl)phenyl]-2-(6-fluoro-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 176659508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).