4-(4-methylpiperazin-1-yl)-3-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]-N-(1H-pyrazol-5-yl)benzamide

C26H28N8O2S — CID 88876352

IUPAC4-(4-methylpiperazin-1-yl)-3-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]-N-(1H-pyrazol-5-yl)benzamide
SMILESCc1cnc(NC(=O)Nc2ccc(-c3cc(C(=O)Nc4ccn[nH]4)ccc3N3CCN(C)CC3)cc2)s1
InChIInChI=1S/C26H28N8O2S/c1-17-16-27-26(37-17)31-25(36)29-20-6-3-18(4-7-20)21-15-19(24(35)30-23-9-10-28-32-23)5-8-22(21)34-13-11-33(2)12-14-34/h3-10,15-16H,11-14H2,1-2H3,(H2,27,29,31,36)(H2,28,30,32,35)
InChIKeyFTQKXTPOPRAZCH-UHFFFAOYSA-N
MW516.63 g/mol
LogP4.49
Rot. Bonds6

About 4-(4-methylpiperazin-1-yl)-3-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]-N-(1H-pyrazol-5-yl)benzamide

4-(4-methylpiperazin-1-yl)-3-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]-N-(1H-pyrazol-5-yl)benzamide (PubChem CID 88876352) has the molecular formula C26H28N8O2S and a molecular weight of 516.63 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-3-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]-N-(1H-pyrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-3-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]-N-(1H-pyrazol-5-yl)benzamide
PubChem CID88876352
Molecular FormulaC26H28N8O2S
Molecular Weight516.63 g/mol
Exact Mass516.21
IUPAC Name4-(4-methylpiperazin-1-yl)-3-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]-N-(1H-pyrazol-5-yl)benzamide
SMILESCc1cnc(NC(=O)Nc2ccc(-c3cc(C(=O)Nc4ccn[nH]4)ccc3N3CCN(C)CC3)cc2)s1
InChIInChI=1S/C26H28N8O2S/c1-17-16-27-26(37-17)31-25(36)29-20-6-3-18(4-7-20)21-15-19(24(35)30-23-9-10-28-32-23)5-8-22(21)34-13-11-33(2)12-14-34/h3-10,15-16H,11-14H2,1-2H3,(H2,27,29,31,36)(H2,28,30,32,35)
InChIKeyFTQKXTPOPRAZCH-UHFFFAOYSA-N
XLogP4.49
TPSA118.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-3-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]-N-(1H-pyrazol-5-yl)benzamide?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-3-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]-N-(1H-pyrazol-5-yl)benzamide (CID 88876352) is 4-(4-methylpiperazin-1-yl)-3-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]-N-(1H-pyrazol-5-yl)benzamide.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-3-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]-N-(1H-pyrazol-5-yl)benzamide?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-3-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]-N-(1H-pyrazol-5-yl)benzamide is Cc1cnc(NC(=O)Nc2ccc(-c3cc(C(=O)Nc4ccn[nH]4)ccc3N3CCN(C)CC3)cc2)s1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-3-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]-N-(1H-pyrazol-5-yl)benzamide?
The InChIKey is FTQKXTPOPRAZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O2S/c1-17-16-27-26(37-17)31-25(36)29-20-6-3-18(4-7-20)21-15-19(24(35)30-23-9-10-28-32-23)5-8-22(21)34-13-11-33(2)12-14-34/h3-10,15-16H,11-14H2,1-2H3,(H2,27,29,31,36)(H2,28,30,32,35).
What are the key properties of 4-(4-methylpiperazin-1-yl)-3-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]-N-(1H-pyrazol-5-yl)benzamide?
4-(4-methylpiperazin-1-yl)-3-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]-N-(1H-pyrazol-5-yl)benzamide has a molecular weight of 516.63 g/mol, XLogP of 4.49, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-3-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]-N-(1H-pyrazol-5-yl)benzamide is sourced from PubChem (CID 88876352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).