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

C26H28N8O2S — CID 71658864

IUPAC4-(4-methylpiperazin-1-yl)-N-[5-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]benzamide
SMILESCc1cnc(NC(=O)Nc2ccc(-c3cc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)n[nH]3)cc2)s1
InChIInChI=1S/C26H28N8O2S/c1-17-16-27-26(37-17)30-25(36)28-20-7-3-18(4-8-20)22-15-23(32-31-22)29-24(35)19-5-9-21(10-6-19)34-13-11-33(2)12-14-34/h3-10,15-16H,11-14H2,1-2H3,(H2,27,28,30,36)(H2,29,31,32,35)
InChIKeyDGTDBYGGVLUJOO-UHFFFAOYSA-N
MW516.63 g/mol
LogP4.49
Rot. Bonds6

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

4-(4-methylpiperazin-1-yl)-N-[5-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]benzamide (PubChem CID 71658864) has the molecular formula C26H28N8O2S and a molecular weight of 516.63 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-N-[5-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-N-[5-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]benzamide
PubChem CID71658864
Molecular FormulaC26H28N8O2S
Molecular Weight516.63 g/mol
Exact Mass516.21
IUPAC Name4-(4-methylpiperazin-1-yl)-N-[5-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]benzamide
SMILESCc1cnc(NC(=O)Nc2ccc(-c3cc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)n[nH]3)cc2)s1
InChIInChI=1S/C26H28N8O2S/c1-17-16-27-26(37-17)30-25(36)28-20-7-3-18(4-8-20)22-15-23(32-31-22)29-24(35)19-5-9-21(10-6-19)34-13-11-33(2)12-14-34/h3-10,15-16H,11-14H2,1-2H3,(H2,27,28,30,36)(H2,29,31,32,35)
InChIKeyDGTDBYGGVLUJOO-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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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-N-[5-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]benzamide?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-N-[5-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]benzamide (CID 71658864) is 4-(4-methylpiperazin-1-yl)-N-[5-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-N-[5-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]benzamide?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-N-[5-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]benzamide is Cc1cnc(NC(=O)Nc2ccc(-c3cc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)n[nH]3)cc2)s1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-N-[5-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]benzamide?
The InChIKey is DGTDBYGGVLUJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O2S/c1-17-16-27-26(37-17)30-25(36)28-20-7-3-18(4-8-20)22-15-23(32-31-22)29-24(35)19-5-9-21(10-6-19)34-13-11-33(2)12-14-34/h3-10,15-16H,11-14H2,1-2H3,(H2,27,28,30,36)(H2,29,31,32,35).
What are the key properties of 4-(4-methylpiperazin-1-yl)-N-[5-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]benzamide?
4-(4-methylpiperazin-1-yl)-N-[5-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]-1H-pyrazol-3-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)-N-[5-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]benzamide is sourced from PubChem (CID 71658864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).