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

C23H31N7O2S — CID 118286095

IUPACN-[2-(1H-indol-3-yl)-1-(propylcarbamoylamino)ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
SMILESCCCNC(=O)NC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCN(C)CC2)s1
InChIInChI=1S/C23H31N7O2S/c1-3-8-24-22(32)28-20(13-16-14-25-18-7-5-4-6-17(16)18)27-21(31)19-15-26-23(33-19)30-11-9-29(2)10-12-30/h4-7,14-15,20,25H,3,8-13H2,1-2H3,(H,27,31)(H2,24,28,32)
InChIKeyGAWRKDDKGVZEKL-UHFFFAOYSA-N
MW469.62 g/mol
LogP2.38
Rot. Bonds8

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

N-[2-(1H-indol-3-yl)-1-(propylcarbamoylamino)ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide (PubChem CID 118286095) has the molecular formula C23H31N7O2S and a molecular weight of 469.62 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)-1-(propylcarbamoylamino)ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)-1-(propylcarbamoylamino)ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
PubChem CID118286095
Molecular FormulaC23H31N7O2S
Molecular Weight469.62 g/mol
Exact Mass469.23
IUPAC NameN-[2-(1H-indol-3-yl)-1-(propylcarbamoylamino)ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
SMILESCCCNC(=O)NC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCN(C)CC2)s1
InChIInChI=1S/C23H31N7O2S/c1-3-8-24-22(32)28-20(13-16-14-25-18-7-5-4-6-17(16)18)27-21(31)19-15-26-23(33-19)30-11-9-29(2)10-12-30/h4-7,14-15,20,25H,3,8-13H2,1-2H3,(H,27,31)(H2,24,28,32)
InChIKeyGAWRKDDKGVZEKL-UHFFFAOYSA-N
XLogP2.38
TPSA105.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.62
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)-1-(propylcarbamoylamino)ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-(1H-indol-3-yl)-1-(propylcarbamoylamino)ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide (CID 118286095) is N-[2-(1H-indol-3-yl)-1-(propylcarbamoylamino)ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)-1-(propylcarbamoylamino)ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-(1H-indol-3-yl)-1-(propylcarbamoylamino)ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide is CCCNC(=O)NC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCN(C)CC2)s1.
What is the InChIKey of N-[2-(1H-indol-3-yl)-1-(propylcarbamoylamino)ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is GAWRKDDKGVZEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O2S/c1-3-8-24-22(32)28-20(13-16-14-25-18-7-5-4-6-17(16)18)27-21(31)19-15-26-23(33-19)30-11-9-29(2)10-12-30/h4-7,14-15,20,25H,3,8-13H2,1-2H3,(H,27,31)(H2,24,28,32).
What are the key properties of N-[2-(1H-indol-3-yl)-1-(propylcarbamoylamino)ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
N-[2-(1H-indol-3-yl)-1-(propylcarbamoylamino)ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 469.62 g/mol, XLogP of 2.38, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)-1-(propylcarbamoylamino)ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118286095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).