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

C23H26N8OS — CID 176659394

IUPACN-[4-amino-2-[(Z)-1-amino-3-iminoprop-1-enyl]-5-[2-(dimethylamino)ethyliminomethyl]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
SMILES[H]/N=C/C=C(\N)c1cc(N)c(/C=N/CCN(C)C)cc1NC(=O)c1csc(-c2ccncc2)n1
InChIInChI=1S/C23H26N8OS/c1-31(2)10-9-28-13-16-11-20(17(12-19(16)26)18(25)3-6-24)29-22(32)21-14-33-23(30-21)15-4-7-27-8-5-15/h3-8,11-14,24H,9-10,25-26H2,1-2H3,(H,29,32)/b18-3-,24-6+,28-13+
InChIKeyOFBVFFBCZJDUEM-CJPVDERLSA-N
MW462.58 g/mol
LogP2.97
Rot. Bonds9

About 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

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 (PubChem CID 176659394) has the molecular formula C23H26N8OS and a molecular weight of 462.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[4-amino-2-[(Z)-1-amino-3-iminoprop-1-enyl]-5-[2-(dimethylamino)ethyliminomethyl]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
PubChem CID176659394
Molecular FormulaC23H26N8OS
Molecular Weight462.58 g/mol
Exact Mass462.20
IUPAC NameN-[4-amino-2-[(Z)-1-amino-3-iminoprop-1-enyl]-5-[2-(dimethylamino)ethyliminomethyl]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
SMILES[H]/N=C/C=C(\N)c1cc(N)c(/C=N/CCN(C)C)cc1NC(=O)c1csc(-c2ccncc2)n1
InChIInChI=1S/C23H26N8OS/c1-31(2)10-9-28-13-16-11-20(17(12-19(16)26)18(25)3-6-24)29-22(32)21-14-33-23(30-21)15-4-7-27-8-5-15/h3-8,11-14,24H,9-10,25-26H2,1-2H3,(H,29,32)/b18-3-,24-6+,28-13+
InChIKeyOFBVFFBCZJDUEM-CJPVDERLSA-N
XLogP2.97
TPSA146.37 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 52.97
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-[2-(dimethylamino)ethyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 53032327
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-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-(furan-3-yl)-5-[(3-hydroxy-3-methylbutyl)iminomethyl]phenyl]-2-(1,3-oxazol-4-yl)-1,3-thiazole-4-carboxamide
CID 176659407
N-oxido-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 88725895
N-[2-[4-(methanesulfonamido)piperidin-1-yl]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 71142345
N-(5-chloro-2-methoxyphenyl)-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 110650167
N-(2-carbamoylphenyl)-2-(4-ethylphenyl)-1,3-thiazole-4-carboxamide
CID 9399310
N-(2,5-dimethoxyphenyl)-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 110409324
N-(5-methyl-1,2-oxazol-3-yl)-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 110651485
N-(5-carbamoyl-2-methylthiophen-3-yl)-2-(4-chlorophenyl)-1,3-thiazole-4-carboxamide
CID 71852717
N-[2-(dimethylamino)ethyl]-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)acetamide
CID 39084396

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C/C=C(\N)c1cc(N)c(/C=N/CCN(C)C)cc1NC(=O)c1csc(-c2ccncc2)n1.
What is the InChIKey of 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?
The InChIKey is OFBVFFBCZJDUEM-CJPVDERLSA-N. The full InChI is InChI=1S/C23H26N8OS/c1-31(2)10-9-28-13-16-11-20(17(12-19(16)26)18(25)3-6-24)29-22(32)21-14-33-23(30-21)15-4-7-27-8-5-15/h3-8,11-14,24H,9-10,25-26H2,1-2H3,(H,29,32)/b18-3-,24-6+,28-13+.
What are the key properties of 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?
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 has a molecular weight of 462.58 g/mol, XLogP of 2.97, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176659394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).