N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(4-phenylpiperazin-1-yl)-1,3-thiazole-5-carboxamide

C28H33N5OS — CID 135279674

IUPACN-[1-(1H-indol-3-yl)hexan-2-yl]-2-(4-phenylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
SMILESCCCCC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCN(c3ccccc3)CC2)s1
InChIInChI=1S/C28H33N5OS/c1-2-3-9-22(18-21-19-29-25-13-8-7-12-24(21)25)31-27(34)26-20-30-28(35-26)33-16-14-32(15-17-33)23-10-5-4-6-11-23/h4-8,10-13,19-20,22,29H,2-3,9,14-18H2,1H3,(H,31,34)
InChIKeyNTQATWVOANNJOA-UHFFFAOYSA-N
MW487.67 g/mol
LogP5.48
Rot. Bonds9

About N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(4-phenylpiperazin-1-yl)-1,3-thiazole-5-carboxamide

N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(4-phenylpiperazin-1-yl)-1,3-thiazole-5-carboxamide (PubChem CID 135279674) has the molecular formula C28H33N5OS and a molecular weight of 487.67 g/mol. Its IUPAC name is N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(4-phenylpiperazin-1-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(1H-indol-3-yl)hexan-2-yl]-2-(4-phenylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
PubChem CID135279674
Molecular FormulaC28H33N5OS
Molecular Weight487.67 g/mol
Exact Mass487.24
IUPAC NameN-[1-(1H-indol-3-yl)hexan-2-yl]-2-(4-phenylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
SMILESCCCCC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCN(c3ccccc3)CC2)s1
InChIInChI=1S/C28H33N5OS/c1-2-3-9-22(18-21-19-29-25-13-8-7-12-24(21)25)31-27(34)26-20-30-28(35-26)33-16-14-32(15-17-33)23-10-5-4-6-11-23/h4-8,10-13,19-20,22,29H,2-3,9,14-18H2,1H3,(H,31,34)
InChIKeyNTQATWVOANNJOA-UHFFFAOYSA-N
XLogP5.48
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.67
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(4-phenylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(4-phenylpiperazin-1-yl)-1,3-thiazole-5-carboxamide (CID 135279674) is N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(4-phenylpiperazin-1-yl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(4-phenylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(4-phenylpiperazin-1-yl)-1,3-thiazole-5-carboxamide is CCCCC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCN(c3ccccc3)CC2)s1.
What is the InChIKey of N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(4-phenylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is NTQATWVOANNJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5OS/c1-2-3-9-22(18-21-19-29-25-13-8-7-12-24(21)25)31-27(34)26-20-30-28(35-26)33-16-14-32(15-17-33)23-10-5-4-6-11-23/h4-8,10-13,19-20,22,29H,2-3,9,14-18H2,1H3,(H,31,34).
What are the key properties of N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(4-phenylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(4-phenylpiperazin-1-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 487.67 g/mol, XLogP of 5.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(4-phenylpiperazin-1-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 135279674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).