N-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide

C28H32N6OS — CID 71603823

IUPACN-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide
SMILESCN1CCN(c2ccc(-c3n[nH]c4ccc(NC(=O)C(c5ccsc5)N5CCCC5)cc34)cc2)CC1
InChIInChI=1S/C28H32N6OS/c1-32-13-15-33(16-14-32)23-7-4-20(5-8-23)26-24-18-22(6-9-25(24)30-31-26)29-28(35)27(21-10-17-36-19-21)34-11-2-3-12-34/h4-10,17-19,27H,2-3,11-16H2,1H3,(H,29,35)(H,30,31)
InChIKeySUFAWXVSCZFIGM-UHFFFAOYSA-N
MW500.67 g/mol
LogP4.82
Rot. Bonds6

About N-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide

N-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide (PubChem CID 71603823) has the molecular formula C28H32N6OS and a molecular weight of 500.67 g/mol. Its IUPAC name is N-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide.

Molecular Properties

Compound NameN-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide
PubChem CID71603823
Molecular FormulaC28H32N6OS
Molecular Weight500.67 g/mol
Exact Mass500.24
IUPAC NameN-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide
SMILESCN1CCN(c2ccc(-c3n[nH]c4ccc(NC(=O)C(c5ccsc5)N5CCCC5)cc34)cc2)CC1
InChIInChI=1S/C28H32N6OS/c1-32-13-15-33(16-14-32)23-7-4-20(5-8-23)26-24-18-22(6-9-25(24)30-31-26)29-28(35)27(21-10-17-36-19-21)34-11-2-3-12-34/h4-10,17-19,27H,2-3,11-16H2,1H3,(H,29,35)(H,30,31)
InChIKeySUFAWXVSCZFIGM-UHFFFAOYSA-N
XLogP4.82
TPSA67.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.67
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide?
The IUPAC name of N-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide (CID 71603823) is N-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide.
What is the SMILES notation for N-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide?
The canonical SMILES for N-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide is CN1CCN(c2ccc(-c3n[nH]c4ccc(NC(=O)C(c5ccsc5)N5CCCC5)cc34)cc2)CC1.
What is the InChIKey of N-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide?
The InChIKey is SUFAWXVSCZFIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6OS/c1-32-13-15-33(16-14-32)23-7-4-20(5-8-23)26-24-18-22(6-9-25(24)30-31-26)29-28(35)27(21-10-17-36-19-21)34-11-2-3-12-34/h4-10,17-19,27H,2-3,11-16H2,1H3,(H,29,35)(H,30,31).
What are the key properties of N-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide?
N-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide has a molecular weight of 500.67 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide is sourced from PubChem (CID 71603823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).