4-methyl-N-[3-[(E)-2-[6-methyl-5-[(2-thiophen-2-ylacetyl)amino]-1H-indazol-3-yl]ethenyl]phenyl]piperazine-1-carboxamide

C28H30N6O2S — CID 16730408

IUPAC4-methyl-N-[3-[(E)-2-[6-methyl-5-[(2-thiophen-2-ylacetyl)amino]-1H-indazol-3-yl]ethenyl]phenyl]piperazine-1-carboxamide
SMILESCc1cc2[nH]nc(/C=C/c3cccc(NC(=O)N4CCN(C)CC4)c3)c2cc1NC(=O)Cc1cccs1
InChIInChI=1S/C28H30N6O2S/c1-19-15-26-23(18-25(19)30-27(35)17-22-7-4-14-37-22)24(31-32-26)9-8-20-5-3-6-21(16-20)29-28(36)34-12-10-33(2)11-13-34/h3-9,14-16,18H,10-13,17H2,1-2H3,(H,29,36)(H,30,35)(H,31,32)/b9-8+
InChIKeyOUEYXPDIZLXCBG-CMDGGOBGSA-N
MW514.66 g/mol
LogP5.06
Rot. Bonds6

About 4-methyl-N-[3-[(E)-2-[6-methyl-5-[(2-thiophen-2-ylacetyl)amino]-1H-indazol-3-yl]ethenyl]phenyl]piperazine-1-carboxamide

4-methyl-N-[3-[(E)-2-[6-methyl-5-[(2-thiophen-2-ylacetyl)amino]-1H-indazol-3-yl]ethenyl]phenyl]piperazine-1-carboxamide (PubChem CID 16730408) has the molecular formula C28H30N6O2S and a molecular weight of 514.66 g/mol. Its IUPAC name is 4-methyl-N-[3-[(E)-2-[6-methyl-5-[(2-thiophen-2-ylacetyl)amino]-1H-indazol-3-yl]ethenyl]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[3-[(E)-2-[6-methyl-5-[(2-thiophen-2-ylacetyl)amino]-1H-indazol-3-yl]ethenyl]phenyl]piperazine-1-carboxamide
PubChem CID16730408
Molecular FormulaC28H30N6O2S
Molecular Weight514.66 g/mol
Exact Mass514.22
IUPAC Name4-methyl-N-[3-[(E)-2-[6-methyl-5-[(2-thiophen-2-ylacetyl)amino]-1H-indazol-3-yl]ethenyl]phenyl]piperazine-1-carboxamide
SMILESCc1cc2[nH]nc(/C=C/c3cccc(NC(=O)N4CCN(C)CC4)c3)c2cc1NC(=O)Cc1cccs1
InChIInChI=1S/C28H30N6O2S/c1-19-15-26-23(18-25(19)30-27(35)17-22-7-4-14-37-22)24(31-32-26)9-8-20-5-3-6-21(16-20)29-28(36)34-12-10-33(2)11-13-34/h3-9,14-16,18H,10-13,17H2,1-2H3,(H,29,36)(H,30,35)(H,31,32)/b9-8+
InChIKeyOUEYXPDIZLXCBG-CMDGGOBGSA-N
XLogP5.06
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.66
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-[(E)-2-[6-methyl-5-[(2-thiophen-2-ylacetyl)amino]-1H-indazol-3-yl]ethenyl]phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-methyl-N-[3-[(E)-2-[6-methyl-5-[(2-thiophen-2-ylacetyl)amino]-1H-indazol-3-yl]ethenyl]phenyl]piperazine-1-carboxamide (CID 16730408) is 4-methyl-N-[3-[(E)-2-[6-methyl-5-[(2-thiophen-2-ylacetyl)amino]-1H-indazol-3-yl]ethenyl]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-methyl-N-[3-[(E)-2-[6-methyl-5-[(2-thiophen-2-ylacetyl)amino]-1H-indazol-3-yl]ethenyl]phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-methyl-N-[3-[(E)-2-[6-methyl-5-[(2-thiophen-2-ylacetyl)amino]-1H-indazol-3-yl]ethenyl]phenyl]piperazine-1-carboxamide is Cc1cc2[nH]nc(/C=C/c3cccc(NC(=O)N4CCN(C)CC4)c3)c2cc1NC(=O)Cc1cccs1.
What is the InChIKey of 4-methyl-N-[3-[(E)-2-[6-methyl-5-[(2-thiophen-2-ylacetyl)amino]-1H-indazol-3-yl]ethenyl]phenyl]piperazine-1-carboxamide?
The InChIKey is OUEYXPDIZLXCBG-CMDGGOBGSA-N. The full InChI is InChI=1S/C28H30N6O2S/c1-19-15-26-23(18-25(19)30-27(35)17-22-7-4-14-37-22)24(31-32-26)9-8-20-5-3-6-21(16-20)29-28(36)34-12-10-33(2)11-13-34/h3-9,14-16,18H,10-13,17H2,1-2H3,(H,29,36)(H,30,35)(H,31,32)/b9-8+.
What are the key properties of 4-methyl-N-[3-[(E)-2-[6-methyl-5-[(2-thiophen-2-ylacetyl)amino]-1H-indazol-3-yl]ethenyl]phenyl]piperazine-1-carboxamide?
4-methyl-N-[3-[(E)-2-[6-methyl-5-[(2-thiophen-2-ylacetyl)amino]-1H-indazol-3-yl]ethenyl]phenyl]piperazine-1-carboxamide has a molecular weight of 514.66 g/mol, XLogP of 5.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-[(E)-2-[6-methyl-5-[(2-thiophen-2-ylacetyl)amino]-1H-indazol-3-yl]ethenyl]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 16730408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).