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

C25H27N5O3S — CID 176659480

IUPACN-[4-amino-2-(furan-3-yl)-5-[(3-hydroxy-3-methylbutyl)iminomethyl]phenyl]-2-(3,4-dihydropyridin-4-yl)-1,3-thiazole-4-carboxamide
SMILESCC(C)(O)CC/N=C/c1cc(NC(=O)c2csc(C3C=CN=CC3)n2)c(-c2ccoc2)cc1N
InChIInChI=1S/C25H27N5O3S/c1-25(2,32)6-9-28-13-18-11-21(19(12-20(18)26)17-5-10-33-14-17)29-23(31)22-15-34-24(30-22)16-3-7-27-8-4-16/h3,5,7-8,10-16,32H,4,6,9,26H2,1-2H3,(H,29,31)/b28-13+
InChIKeyCCTRSKRDRDPNJC-XODNFHPESA-N
MW477.59 g/mol
LogP4.89
Rot. Bonds8

About 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

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 (PubChem CID 176659480) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[4-amino-2-(furan-3-yl)-5-[(3-hydroxy-3-methylbutyl)iminomethyl]phenyl]-2-(3,4-dihydropyridin-4-yl)-1,3-thiazole-4-carboxamide
PubChem CID176659480
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC NameN-[4-amino-2-(furan-3-yl)-5-[(3-hydroxy-3-methylbutyl)iminomethyl]phenyl]-2-(3,4-dihydropyridin-4-yl)-1,3-thiazole-4-carboxamide
SMILESCC(C)(O)CC/N=C/c1cc(NC(=O)c2csc(C3C=CN=CC3)n2)c(-c2ccoc2)cc1N
InChIInChI=1S/C25H27N5O3S/c1-25(2,32)6-9-28-13-18-11-21(19(12-20(18)26)17-5-10-33-14-17)29-23(31)22-15-34-24(30-22)16-3-7-27-8-4-16/h3,5,7-8,10-16,32H,4,6,9,26H2,1-2H3,(H,29,31)/b28-13+
InChIKeyCCTRSKRDRDPNJC-XODNFHPESA-N
XLogP4.89
TPSA126.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(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-(6-methyl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 176659455
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-5-[(3-amino-3-oxopropyl)iminomethyl]-2-(furan-3-yl)phenyl]-2-(6-fluoro-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 176659508
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
N-[4-amino-2-(4-hydroxypiperidin-1-yl)-5-(methyliminomethyl)phenyl]-2-(2-amino-4-pyridinyl)-1,3-oxazole-4-carboxamide
CID 138457212
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
N-[4-amino-5-(cyclohexyliminomethyl)-2-(2-hydroxypropan-2-yl)phenyl]-6-methoxypyridine-2-carboxamide
CID 155752328
2-[1-[(2R)-2-hydroxy-2-methyl-3-phenylpropanoyl]piperidin-4-yl]-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 142983094
N-[4-amino-5-(methyliminomethyl)-2-pyrrolidin-1-ylphenyl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide
CID 138457202
(2R)-2-[[2-(furan-3-yl)-1,3-thiazole-4-carbonyl]amino]-2,3-dimethylbutanoic acid
CID 97337419
2-[1-[3-(2,3-dihydrothiophen-2-yl)propanoyl]piperidin-4-yl]-N-[2-(4-methylphenyl)phenyl]-1,3-thiazole-4-carboxamide
CID 70908044

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(O)CC/N=C/c1cc(NC(=O)c2csc(C3C=CN=CC3)n2)c(-c2ccoc2)cc1N.
What is the InChIKey of 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?
The InChIKey is CCTRSKRDRDPNJC-XODNFHPESA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-25(2,32)6-9-28-13-18-11-21(19(12-20(18)26)17-5-10-33-14-17)29-23(31)22-15-34-24(30-22)16-3-7-27-8-4-16/h3,5,7-8,10-16,32H,4,6,9,26H2,1-2H3,(H,29,31)/b28-13+.
What are the key properties of 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?
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 has a molecular weight of 477.59 g/mol, XLogP of 4.89, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176659480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).