N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxo-1H-pyridine-3-carboxamide

C27H28N6O2S — CID 171622457

IUPACN-[4-(4-methylpiperazin-1-yl)phenyl]-4-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxo-1H-pyridine-3-carboxamide
SMILESCc1nc(-c2cccc(Nc3cc[nH]c(=O)c3C(=O)Nc3ccc(N4CCN(C)CC4)cc3)c2)cs1
InChIInChI=1S/C27H28N6O2S/c1-18-29-24(17-36-18)19-4-3-5-21(16-19)30-23-10-11-28-26(34)25(23)27(35)31-20-6-8-22(9-7-20)33-14-12-32(2)13-15-33/h3-11,16-17H,12-15H2,1-2H3,(H,31,35)(H2,28,30,34)
InChIKeyVKXSNVCYNWPLNX-UHFFFAOYSA-N
MW500.63 g/mol
LogP4.55
Rot. Bonds6

About N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxo-1H-pyridine-3-carboxamide

N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxo-1H-pyridine-3-carboxamide (PubChem CID 171622457) has the molecular formula C27H28N6O2S and a molecular weight of 500.63 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)phenyl]-4-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxo-1H-pyridine-3-carboxamide
PubChem CID171622457
Molecular FormulaC27H28N6O2S
Molecular Weight500.63 g/mol
Exact Mass500.20
IUPAC NameN-[4-(4-methylpiperazin-1-yl)phenyl]-4-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxo-1H-pyridine-3-carboxamide
SMILESCc1nc(-c2cccc(Nc3cc[nH]c(=O)c3C(=O)Nc3ccc(N4CCN(C)CC4)cc3)c2)cs1
InChIInChI=1S/C27H28N6O2S/c1-18-29-24(17-36-18)19-4-3-5-21(16-19)30-23-10-11-28-26(34)25(23)27(35)31-20-6-8-22(9-7-20)33-14-12-32(2)13-15-33/h3-11,16-17H,12-15H2,1-2H3,(H,31,35)(H2,28,30,34)
InChIKeyVKXSNVCYNWPLNX-UHFFFAOYSA-N
XLogP4.55
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.63
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-[(1-oxo-2H-isoquinolin-6-yl)amino]-1H-pyridine-3-carboxamide
CID 171622477
4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
CID 171622693
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-phenyl-1H-pyridine-3-carboxamide
CID 110650851
4-amino-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
CID 127030119
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-[(1-phenylpiperidin-4-yl)amino]-1H-pyridine-3-carboxamide
CID 171622753
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-[[3-(trifluoromethoxy)-2-pyridinyl]amino]-1H-pyridine-3-carboxamide
CID 171622784
4-[(4,8-dimethyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
CID 171622754
4-[[4-(2-methoxyethyl)-3-pyridinyl]amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
CID 171622575
4-[[4-(2-hydroxypropyl)-3-pyridinyl]amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
CID 171622491
N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(4-methylpyridazin-3-yl)amino]-2-oxo-1H-pyridine-3-carboxamide
CID 171622613
4-[[4-(dimethylamino)cyclohexyl]amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
CID 171622618
2,6-dimethoxy-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 99582165

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxo-1H-pyridine-3-carboxamide (CID 171622457) is N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxo-1H-pyridine-3-carboxamide is Cc1nc(-c2cccc(Nc3cc[nH]c(=O)c3C(=O)Nc3ccc(N4CCN(C)CC4)cc3)c2)cs1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxo-1H-pyridine-3-carboxamide?
The InChIKey is VKXSNVCYNWPLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2S/c1-18-29-24(17-36-18)19-4-3-5-21(16-19)30-23-10-11-28-26(34)25(23)27(35)31-20-6-8-22(9-7-20)33-14-12-32(2)13-15-33/h3-11,16-17H,12-15H2,1-2H3,(H,31,35)(H2,28,30,34).
What are the key properties of N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxo-1H-pyridine-3-carboxamide?
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxo-1H-pyridine-3-carboxamide has a molecular weight of 500.63 g/mol, XLogP of 4.55, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 171622457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).