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

C26H31N7OS — CID 135279705

IUPACN-[1-(1H-indol-3-yl)hexan-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
SMILESCCCCC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCN(c3ncccn3)CC2)s1
InChIInChI=1S/C26H31N7OS/c1-2-3-7-20(16-19-17-29-22-9-5-4-8-21(19)22)31-24(34)23-18-30-26(35-23)33-14-12-32(13-15-33)25-27-10-6-11-28-25/h4-6,8-11,17-18,20,29H,2-3,7,12-16H2,1H3,(H,31,34)
InChIKeyFPPTUZYGJDYBIG-UHFFFAOYSA-N
MW489.65 g/mol
LogP4.27
Rot. Bonds9

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

N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxamide (PubChem CID 135279705) 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-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(1H-indol-3-yl)hexan-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
PubChem CID135279705
Molecular FormulaC26H31N7OS
Molecular Weight489.65 g/mol
Exact Mass489.23
IUPAC NameN-[1-(1H-indol-3-yl)hexan-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
SMILESCCCCC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCN(c3ncccn3)CC2)s1
InChIInChI=1S/C26H31N7OS/c1-2-3-7-20(16-19-17-29-22-9-5-4-8-21(19)22)31-24(34)23-18-30-26(35-23)33-14-12-32(13-15-33)25-27-10-6-11-28-25/h4-6,8-11,17-18,20,29H,2-3,7,12-16H2,1H3,(H,31,34)
InChIKeyFPPTUZYGJDYBIG-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-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxamide (CID 135279705) is N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(4-pyrimidin-2-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-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxamide is CCCCC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCN(c3ncccn3)CC2)s1.
What is the InChIKey of N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is FPPTUZYGJDYBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7OS/c1-2-3-7-20(16-19-17-29-22-9-5-4-8-21(19)22)31-24(34)23-18-30-26(35-23)33-14-12-32(13-15-33)25-27-10-6-11-28-25/h4-6,8-11,17-18,20,29H,2-3,7,12-16H2,1H3,(H,31,34).
What are the key properties of N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(4-pyrimidin-2-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-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 135279705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).