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

C26H28N6O2S — CID 11846366

IUPAC3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(1-phenylethyl)-1H-thieno[3,2-c]pyrazole-5-carboxamide
SMILESCC(NC(=O)c1cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2s1)c1ccccc1
InChIInChI=1S/C26H28N6O2S/c1-17(18-6-4-3-5-7-18)27-26(34)22-16-21-23(35-22)24(30-29-21)28-25(33)19-8-10-20(11-9-19)32-14-12-31(2)13-15-32/h3-11,16-17H,12-15H2,1-2H3,(H,27,34)(H2,28,29,30,33)
InChIKeyYTKKDDPGXMBSNV-UHFFFAOYSA-N
MW488.62 g/mol
LogP4.12
Rot. Bonds6

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

3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(1-phenylethyl)-1H-thieno[3,2-c]pyrazole-5-carboxamide (PubChem CID 11846366) has the molecular formula C26H28N6O2S and a molecular weight of 488.62 g/mol. Its IUPAC name is 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(1-phenylethyl)-1H-thieno[3,2-c]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(1-phenylethyl)-1H-thieno[3,2-c]pyrazole-5-carboxamide
PubChem CID11846366
Molecular FormulaC26H28N6O2S
Molecular Weight488.62 g/mol
Exact Mass488.20
IUPAC Name3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(1-phenylethyl)-1H-thieno[3,2-c]pyrazole-5-carboxamide
SMILESCC(NC(=O)c1cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2s1)c1ccccc1
InChIInChI=1S/C26H28N6O2S/c1-17(18-6-4-3-5-7-18)27-26(34)22-16-21-23(35-22)24(30-29-21)28-25(33)19-8-10-20(11-9-19)32-14-12-31(2)13-15-32/h3-11,16-17H,12-15H2,1-2H3,(H,27,34)(H2,28,29,30,33)
InChIKeyYTKKDDPGXMBSNV-UHFFFAOYSA-N
XLogP4.12
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 ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(1-phenylethyl)-1H-thieno[3,2-c]pyrazole-5-carboxamide?
The IUPAC name of 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(1-phenylethyl)-1H-thieno[3,2-c]pyrazole-5-carboxamide (CID 11846366) is 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(1-phenylethyl)-1H-thieno[3,2-c]pyrazole-5-carboxamide.
What is the SMILES notation for 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(1-phenylethyl)-1H-thieno[3,2-c]pyrazole-5-carboxamide?
The canonical SMILES for 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(1-phenylethyl)-1H-thieno[3,2-c]pyrazole-5-carboxamide is CC(NC(=O)c1cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2s1)c1ccccc1.
What is the InChIKey of 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(1-phenylethyl)-1H-thieno[3,2-c]pyrazole-5-carboxamide?
The InChIKey is YTKKDDPGXMBSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2S/c1-17(18-6-4-3-5-7-18)27-26(34)22-16-21-23(35-22)24(30-29-21)28-25(33)19-8-10-20(11-9-19)32-14-12-31(2)13-15-32/h3-11,16-17H,12-15H2,1-2H3,(H,27,34)(H2,28,29,30,33).
What are the key properties of 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(1-phenylethyl)-1H-thieno[3,2-c]pyrazole-5-carboxamide?
3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(1-phenylethyl)-1H-thieno[3,2-c]pyrazole-5-carboxamide has a molecular weight of 488.62 g/mol, XLogP of 4.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-(1-phenylethyl)-1H-thieno[3,2-c]pyrazole-5-carboxamide is sourced from PubChem (CID 11846366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).