N-[(2-methylphenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide

C26H28N6O2S — CID 67399960

IUPACN-[(2-methylphenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide
SMILESCc1ccccc1CNC(=O)c1cc2c(NC(=O)c3ccc(N4CCN(C)CC4)cc3)[nH]nc2s1
InChIInChI=1S/C26H28N6O2S/c1-17-5-3-4-6-19(17)16-27-25(34)22-15-21-23(29-30-26(21)35-22)28-24(33)18-7-9-20(10-8-18)32-13-11-31(2)12-14-32/h3-10,15H,11-14,16H2,1-2H3,(H,27,34)(H2,28,29,30,33)
InChIKeyYHKAJJSGWBCTAI-UHFFFAOYSA-N
MW488.62 g/mol
LogP3.87
Rot. Bonds6

About N-[(2-methylphenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide

N-[(2-methylphenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide (PubChem CID 67399960) has the molecular formula C26H28N6O2S and a molecular weight of 488.62 g/mol. Its IUPAC name is N-[(2-methylphenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-methylphenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide
PubChem CID67399960
Molecular FormulaC26H28N6O2S
Molecular Weight488.62 g/mol
Exact Mass488.20
IUPAC NameN-[(2-methylphenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide
SMILESCc1ccccc1CNC(=O)c1cc2c(NC(=O)c3ccc(N4CCN(C)CC4)cc3)[nH]nc2s1
InChIInChI=1S/C26H28N6O2S/c1-17-5-3-4-6-19(17)16-27-25(34)22-15-21-23(29-30-26(21)35-22)28-24(33)18-7-9-20(10-8-18)32-13-11-31(2)12-14-32/h3-10,15H,11-14,16H2,1-2H3,(H,27,34)(H2,28,29,30,33)
InChIKeyYHKAJJSGWBCTAI-UHFFFAOYSA-N
XLogP3.87
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-[(E)-benzylideneamino]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide
CID 70968487
N-[5-[(4-fluoroanilino)-(2-methoxyethyl)carbamoyl]-2H-thieno[2,3-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 69370035
N-[5-[amino(formyl)amino]-2H-thieno[2,3-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 174536044
3-benzamido-N-ethyl-2H-thieno[2,3-c]pyrazole-5-carboxamide
CID 67399013
(4-chlorophenyl)-cyclobutyl-methyl-[[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carbonyl]amino]azanium
CID 91606286
N-[(4-methylphenyl)methyl]-3-(pyridine-4-carbonylamino)-2H-thieno[2,3-c]pyrazole-5-carboxamide
CID 67402095
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
N-[(2-methylphenyl)methyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide
CID 108984636
3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]-1H-thieno[3,2-c]pyrazole-5-carboxamide
CID 11847024
3-benzamido-N-propan-2-yl-2H-thieno[2,3-c]pyrazole-5-carboxamide
CID 67398673

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylphenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide?
The IUPAC name of N-[(2-methylphenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide (CID 67399960) is N-[(2-methylphenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide.
What is the SMILES notation for N-[(2-methylphenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide?
The canonical SMILES for N-[(2-methylphenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide is Cc1ccccc1CNC(=O)c1cc2c(NC(=O)c3ccc(N4CCN(C)CC4)cc3)[nH]nc2s1.
What is the InChIKey of N-[(2-methylphenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide?
The InChIKey is YHKAJJSGWBCTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2S/c1-17-5-3-4-6-19(17)16-27-25(34)22-15-21-23(29-30-26(21)35-22)28-24(33)18-7-9-20(10-8-18)32-13-11-31(2)12-14-32/h3-10,15H,11-14,16H2,1-2H3,(H,27,34)(H2,28,29,30,33).
What are the key properties of N-[(2-methylphenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide?
N-[(2-methylphenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide has a molecular weight of 488.62 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylphenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide is sourced from PubChem (CID 67399960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).