N-[5-[(4-fluoroanilino)-(2-methoxyethyl)carbamoyl]-2H-thieno[2,3-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

C27H30FN7O3S — CID 69370035

IUPACN-[5-[(4-fluoroanilino)-(2-methoxyethyl)carbamoyl]-2H-thieno[2,3-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCOCCN(Nc1ccc(F)cc1)C(=O)c1cc2c(NC(=O)c3ccc(N4CCN(C)CC4)cc3)[nH]nc2s1
InChIInChI=1S/C27H30FN7O3S/c1-33-11-13-34(14-12-33)21-9-3-18(4-10-21)25(36)29-24-22-17-23(39-26(22)31-30-24)27(37)35(15-16-38-2)32-20-7-5-19(28)6-8-20/h3-10,17,32H,11-16H2,1-2H3,(H2,29,30,31,36)
InChIKeyQDBQFFQLXBQUMV-UHFFFAOYSA-N
MW551.65 g/mol
LogP3.88
Rot. Bonds9

About N-[5-[(4-fluoroanilino)-(2-methoxyethyl)carbamoyl]-2H-thieno[2,3-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

N-[5-[(4-fluoroanilino)-(2-methoxyethyl)carbamoyl]-2H-thieno[2,3-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 69370035) has the molecular formula C27H30FN7O3S and a molecular weight of 551.65 g/mol. Its IUPAC name is N-[5-[(4-fluoroanilino)-(2-methoxyethyl)carbamoyl]-2H-thieno[2,3-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[5-[(4-fluoroanilino)-(2-methoxyethyl)carbamoyl]-2H-thieno[2,3-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID69370035
Molecular FormulaC27H30FN7O3S
Molecular Weight551.65 g/mol
Exact Mass551.21
IUPAC NameN-[5-[(4-fluoroanilino)-(2-methoxyethyl)carbamoyl]-2H-thieno[2,3-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCOCCN(Nc1ccc(F)cc1)C(=O)c1cc2c(NC(=O)c3ccc(N4CCN(C)CC4)cc3)[nH]nc2s1
InChIInChI=1S/C27H30FN7O3S/c1-33-11-13-34(14-12-33)21-9-3-18(4-10-21)25(36)29-24-22-17-23(39-26(22)31-30-24)27(37)35(15-16-38-2)32-20-7-5-19(28)6-8-20/h3-10,17,32H,11-16H2,1-2H3,(H2,29,30,31,36)
InChIKeyQDBQFFQLXBQUMV-UHFFFAOYSA-N
XLogP3.88
TPSA105.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.65
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[5-[(4-fluoroanilino)-(2-methoxyethyl)carbamoyl]-2H-thieno[2,3-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-fluorophenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide
CID 67398597
N-[(2-methylphenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide
CID 67399960
N-[5-[amino(formyl)amino]-2H-thieno[2,3-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 174536044
N-[(E)-benzylideneamino]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide
CID 70968487
3-[(3-fluorobenzoyl)amino]-N-(4-morpholin-4-ylphenyl)-2H-thieno[2,3-c]pyrazole-5-carboxamide
CID 67398195
(4-chlorophenyl)-cyclobutyl-methyl-[[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carbonyl]amino]azanium
CID 91606286
4-(4-fluorophenyl)-N-[4-(2-methoxyethylcarbamoyl)phenyl]piperazine-1-carboxamide
CID 56763318
N-[2-(4-fluorophenyl)propan-2-yl]-3-[[4-(morpholin-4-ylmethyl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide
CID 66784959
N-[(2,4-difluorophenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-thieno[3,2-c]pyrazole-5-carboxamide
CID 11846528
3-methyl-N-[5-(4-methylpiperazine-1-carbonyl)-2H-thieno[2,3-c]pyrazol-3-yl]benzamide
CID 67399160
methyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-thieno[3,2-c]pyrazole-5-carboxylate
CID 68825056
methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]benzoate
CID 30857065

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-fluoroanilino)-(2-methoxyethyl)carbamoyl]-2H-thieno[2,3-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[5-[(4-fluoroanilino)-(2-methoxyethyl)carbamoyl]-2H-thieno[2,3-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 69370035) is N-[5-[(4-fluoroanilino)-(2-methoxyethyl)carbamoyl]-2H-thieno[2,3-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[5-[(4-fluoroanilino)-(2-methoxyethyl)carbamoyl]-2H-thieno[2,3-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[5-[(4-fluoroanilino)-(2-methoxyethyl)carbamoyl]-2H-thieno[2,3-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is COCCN(Nc1ccc(F)cc1)C(=O)c1cc2c(NC(=O)c3ccc(N4CCN(C)CC4)cc3)[nH]nc2s1.
What is the InChIKey of N-[5-[(4-fluoroanilino)-(2-methoxyethyl)carbamoyl]-2H-thieno[2,3-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is QDBQFFQLXBQUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O3S/c1-33-11-13-34(14-12-33)21-9-3-18(4-10-21)25(36)29-24-22-17-23(39-26(22)31-30-24)27(37)35(15-16-38-2)32-20-7-5-19(28)6-8-20/h3-10,17,32H,11-16H2,1-2H3,(H2,29,30,31,36).
What are the key properties of N-[5-[(4-fluoroanilino)-(2-methoxyethyl)carbamoyl]-2H-thieno[2,3-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
N-[5-[(4-fluoroanilino)-(2-methoxyethyl)carbamoyl]-2H-thieno[2,3-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 551.65 g/mol, XLogP of 3.88, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-fluoroanilino)-(2-methoxyethyl)carbamoyl]-2H-thieno[2,3-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 69370035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).