N-[2-(1H-indol-3-yl)-1-(oxan-4-yl)ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide

C24H31N5O2S — CID 135263274

IUPACN-[2-(1H-indol-3-yl)-1-(oxan-4-yl)ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
SMILESCN1CCN(c2ncc(C(=O)NC(Cc3c[nH]c4ccccc34)C3CCOCC3)s2)CC1
InChIInChI=1S/C24H31N5O2S/c1-28-8-10-29(11-9-28)24-26-16-22(32-24)23(30)27-21(17-6-12-31-13-7-17)14-18-15-25-20-5-3-2-4-19(18)20/h2-5,15-17,21,25H,6-14H2,1H3,(H,27,30)
InChIKeyMWPLILKTWXIOHN-UHFFFAOYSA-N
MW453.61 g/mol
LogP3.14
Rot. Bonds6

About N-[2-(1H-indol-3-yl)-1-(oxan-4-yl)ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide

N-[2-(1H-indol-3-yl)-1-(oxan-4-yl)ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide (PubChem CID 135263274) has the molecular formula C24H31N5O2S and a molecular weight of 453.61 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)-1-(oxan-4-yl)ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)-1-(oxan-4-yl)ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
PubChem CID135263274
Molecular FormulaC24H31N5O2S
Molecular Weight453.61 g/mol
Exact Mass453.22
IUPAC NameN-[2-(1H-indol-3-yl)-1-(oxan-4-yl)ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
SMILESCN1CCN(c2ncc(C(=O)NC(Cc3c[nH]c4ccccc34)C3CCOCC3)s2)CC1
InChIInChI=1S/C24H31N5O2S/c1-28-8-10-29(11-9-28)24-26-16-22(32-24)23(30)27-21(17-6-12-31-13-7-17)14-18-15-25-20-5-3-2-4-19(18)20/h2-5,15-17,21,25H,6-14H2,1H3,(H,27,30)
InChIKeyMWPLILKTWXIOHN-UHFFFAOYSA-N
XLogP3.14
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)-1-(oxan-4-yl)ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-(1H-indol-3-yl)-1-(oxan-4-yl)ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide (CID 135263274) is N-[2-(1H-indol-3-yl)-1-(oxan-4-yl)ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)-1-(oxan-4-yl)ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-(1H-indol-3-yl)-1-(oxan-4-yl)ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide is CN1CCN(c2ncc(C(=O)NC(Cc3c[nH]c4ccccc34)C3CCOCC3)s2)CC1.
What is the InChIKey of N-[2-(1H-indol-3-yl)-1-(oxan-4-yl)ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is MWPLILKTWXIOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2S/c1-28-8-10-29(11-9-28)24-26-16-22(32-24)23(30)27-21(17-6-12-31-13-7-17)14-18-15-25-20-5-3-2-4-19(18)20/h2-5,15-17,21,25H,6-14H2,1H3,(H,27,30).
What are the key properties of N-[2-(1H-indol-3-yl)-1-(oxan-4-yl)ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
N-[2-(1H-indol-3-yl)-1-(oxan-4-yl)ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 453.61 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)-1-(oxan-4-yl)ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 135263274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).