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

C25H26N6O3S — CID 176659505

IUPACN-[4-amino-3-(furan-3-yl)-5-[(3-hydroxy-3-methylbutyl)iminomethyl]phenyl]-2-(2-amino-4-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)(O)CC/N=C/c1cc(NC(=O)c2csc(-c3ccnc(N)c3)n2)cc(-c2ccoc2)c1N
InChIInChI=1S/C25H26N6O3S/c1-25(2,33)5-7-28-12-17-9-18(11-19(22(17)27)16-4-8-34-13-16)30-23(32)20-14-35-24(31-20)15-3-6-29-21(26)10-15/h3-4,6,8-14,33H,5,7,27H2,1-2H3,(H2,26,29)(H,30,32)/b28-12+
InChIKeyAJMYSZBEZSMIIP-KVSWJAHQSA-N
MW490.59 g/mol
LogP4.46
Rot. Bonds8

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

N-[4-amino-3-(furan-3-yl)-5-[(3-hydroxy-3-methylbutyl)iminomethyl]phenyl]-2-(2-amino-4-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 176659505) has the molecular formula C25H26N6O3S and a molecular weight of 490.59 g/mol. Its IUPAC name is N-[4-amino-3-(furan-3-yl)-5-[(3-hydroxy-3-methylbutyl)iminomethyl]phenyl]-2-(2-amino-4-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-amino-3-(furan-3-yl)-5-[(3-hydroxy-3-methylbutyl)iminomethyl]phenyl]-2-(2-amino-4-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID176659505
Molecular FormulaC25H26N6O3S
Molecular Weight490.59 g/mol
Exact Mass490.18
IUPAC NameN-[4-amino-3-(furan-3-yl)-5-[(3-hydroxy-3-methylbutyl)iminomethyl]phenyl]-2-(2-amino-4-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)(O)CC/N=C/c1cc(NC(=O)c2csc(-c3ccnc(N)c3)n2)cc(-c2ccoc2)c1N
InChIInChI=1S/C25H26N6O3S/c1-25(2,33)5-7-28-12-17-9-18(11-19(22(17)27)16-4-8-34-13-16)30-23(32)20-14-35-24(31-20)15-3-6-29-21(26)10-15/h3-4,6,8-14,33H,5,7,27H2,1-2H3,(H2,26,29)(H,30,32)/b28-12+
InChIKeyAJMYSZBEZSMIIP-KVSWJAHQSA-N
XLogP4.46
TPSA152.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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-5-[(3-amino-3-oxopropyl)iminomethyl]-2-(furan-3-yl)phenyl]-2-(6-fluoro-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 176659508
2-(2-amino-4-pyridinyl)-N-[2-(3-hydroxy-3-methylbutyl)-3-methyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2-benzazepin-8-yl]-1,3-thiazole-4-carboxamide
CID 176659502
(2R)-2-[[2-(furan-3-yl)-1,3-thiazole-4-carbonyl]amino]-2,3-dimethylbutanoic acid
CID 97337419
N-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(furan-3-yl)-1,3-thiazole-4-carboxamide
CID 86899908
2-(furan-3-yl)-N-(2-hydroxy-2-methylpropyl)-N-methyl-1,3-thiazole-4-carboxamide
CID 111543370
2-(furan-3-yl)-N-[(3-hydroxythiolan-3-yl)methyl]-1,3-thiazole-4-carboxamide
CID 111596989
2-[2-(furan-3-yl)-1,3-thiazol-4-yl]-N-(2-hydroxy-2,3-dimethylbutyl)acetamide
CID 111484065
N-(4-amino-3,5-dichlorophenyl)-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 55450782
2-(3-ethoxyphenyl)-N-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 46066487

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-3-(furan-3-yl)-5-[(3-hydroxy-3-methylbutyl)iminomethyl]phenyl]-2-(2-amino-4-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 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) is N-[4-amino-3-(furan-3-yl)-5-[(3-hydroxy-3-methylbutyl)iminomethyl]phenyl]-2-(2-amino-4-pyridinyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-amino-3-(furan-3-yl)-5-[(3-hydroxy-3-methylbutyl)iminomethyl]phenyl]-2-(2-amino-4-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-amino-3-(furan-3-yl)-5-[(3-hydroxy-3-methylbutyl)iminomethyl]phenyl]-2-(2-amino-4-pyridinyl)-1,3-thiazole-4-carboxamide is CC(C)(O)CC/N=C/c1cc(NC(=O)c2csc(-c3ccnc(N)c3)n2)cc(-c2ccoc2)c1N.
What is the InChIKey of N-[4-amino-3-(furan-3-yl)-5-[(3-hydroxy-3-methylbutyl)iminomethyl]phenyl]-2-(2-amino-4-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is AJMYSZBEZSMIIP-KVSWJAHQSA-N. The full InChI is InChI=1S/C25H26N6O3S/c1-25(2,33)5-7-28-12-17-9-18(11-19(22(17)27)16-4-8-34-13-16)30-23(32)20-14-35-24(31-20)15-3-6-29-21(26)10-15/h3-4,6,8-14,33H,5,7,27H2,1-2H3,(H2,26,29)(H,30,32)/b28-12+.
What are the key properties of N-[4-amino-3-(furan-3-yl)-5-[(3-hydroxy-3-methylbutyl)iminomethyl]phenyl]-2-(2-amino-4-pyridinyl)-1,3-thiazole-4-carboxamide?
N-[4-amino-3-(furan-3-yl)-5-[(3-hydroxy-3-methylbutyl)iminomethyl]phenyl]-2-(2-amino-4-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 490.59 g/mol, XLogP of 4.46, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-3-(furan-3-yl)-5-[(3-hydroxy-3-methylbutyl)iminomethyl]phenyl]-2-(2-amino-4-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 176659505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).