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

C26H31N7OS — CID 135279704

IUPACN-[1-(1H-indol-3-yl)hexan-2-yl]-2-(4-pyrimidin-5-ylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
SMILESCCCCC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCN(c3cncnc3)CC2)s1
InChIInChI=1S/C26H31N7OS/c1-2-3-6-20(13-19-14-29-23-8-5-4-7-22(19)23)31-25(34)24-17-30-26(35-24)33-11-9-32(10-12-33)21-15-27-18-28-16-21/h4-5,7-8,14-18,20,29H,2-3,6,9-13H2,1H3,(H,31,34)
InChIKeyKGRRDPOBYBLURM-UHFFFAOYSA-N
MW489.65 g/mol
LogP4.27
Rot. Bonds9

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

N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(4-pyrimidin-5-ylpiperazin-1-yl)-1,3-thiazole-5-carboxamide (PubChem CID 135279704) has the molecular formula C26H31N7OS and a molecular weight of 489.65 g/mol. Its IUPAC name is N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(4-pyrimidin-5-ylpiperazin-1-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(1H-indol-3-yl)hexan-2-yl]-2-(4-pyrimidin-5-ylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
PubChem CID135279704
Molecular FormulaC26H31N7OS
Molecular Weight489.65 g/mol
Exact Mass489.23
IUPAC NameN-[1-(1H-indol-3-yl)hexan-2-yl]-2-(4-pyrimidin-5-ylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
SMILESCCCCC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCN(c3cncnc3)CC2)s1
InChIInChI=1S/C26H31N7OS/c1-2-3-6-20(13-19-14-29-23-8-5-4-7-22(19)23)31-25(34)24-17-30-26(35-24)33-11-9-32(10-12-33)21-15-27-18-28-16-21/h4-5,7-8,14-18,20,29H,2-3,6,9-13H2,1H3,(H,31,34)
InChIKeyKGRRDPOBYBLURM-UHFFFAOYSA-N
XLogP4.27
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(4-pyrimidin-5-ylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(4-pyrimidin-5-ylpiperazin-1-yl)-1,3-thiazole-5-carboxamide (CID 135279704) is N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(4-pyrimidin-5-ylpiperazin-1-yl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(4-pyrimidin-5-ylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(4-pyrimidin-5-ylpiperazin-1-yl)-1,3-thiazole-5-carboxamide is CCCCC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCN(c3cncnc3)CC2)s1.
What is the InChIKey of N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(4-pyrimidin-5-ylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is KGRRDPOBYBLURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7OS/c1-2-3-6-20(13-19-14-29-23-8-5-4-7-22(19)23)31-25(34)24-17-30-26(35-24)33-11-9-32(10-12-33)21-15-27-18-28-16-21/h4-5,7-8,14-18,20,29H,2-3,6,9-13H2,1H3,(H,31,34).
What are the key properties of N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(4-pyrimidin-5-ylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(4-pyrimidin-5-ylpiperazin-1-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 489.65 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(4-pyrimidin-5-ylpiperazin-1-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 135279704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).