2-(4-methylpiperazin-1-yl)-N-[6,6,6-trifluoro-1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide

C23H28F3N5OS — CID 118286148

IUPAC2-(4-methylpiperazin-1-yl)-N-[6,6,6-trifluoro-1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide
SMILESCN1CCN(c2ncc(C(=O)NC(CCCC(F)(F)F)Cc3c[nH]c4ccccc34)s2)CC1
InChIInChI=1S/C23H28F3N5OS/c1-30-9-11-31(12-10-30)22-28-15-20(33-22)21(32)29-17(5-4-8-23(24,25)26)13-16-14-27-19-7-3-2-6-18(16)19/h2-3,6-7,14-15,17,27H,4-5,8-13H2,1H3,(H,29,32)
InChIKeyCXEPCBIHXDCUDN-UHFFFAOYSA-N
MW479.57 g/mol
LogP4.45
Rot. Bonds8

About 2-(4-methylpiperazin-1-yl)-N-[6,6,6-trifluoro-1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide

2-(4-methylpiperazin-1-yl)-N-[6,6,6-trifluoro-1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 118286148) has the molecular formula C23H28F3N5OS and a molecular weight of 479.57 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-N-[6,6,6-trifluoro-1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-N-[6,6,6-trifluoro-1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide
PubChem CID118286148
Molecular FormulaC23H28F3N5OS
Molecular Weight479.57 g/mol
Exact Mass479.20
IUPAC Name2-(4-methylpiperazin-1-yl)-N-[6,6,6-trifluoro-1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide
SMILESCN1CCN(c2ncc(C(=O)NC(CCCC(F)(F)F)Cc3c[nH]c4ccccc34)s2)CC1
InChIInChI=1S/C23H28F3N5OS/c1-30-9-11-31(12-10-30)22-28-15-20(33-22)21(32)29-17(5-4-8-23(24,25)26)13-16-14-27-19-7-3-2-6-18(16)19/h2-3,6-7,14-15,17,27H,4-5,8-13H2,1H3,(H,29,32)
InChIKeyCXEPCBIHXDCUDN-UHFFFAOYSA-N
XLogP4.45
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxamide
CID 126509183
7,7,7-trifluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one
CID 157156162
N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-(2-methylpyrazol-3-yl)piperazin-1-yl]-1,3-thiazole-5-carboxamide
CID 135279677
2-(3,4-dimethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide
CID 126509667
N-[1-(1H-indol-3-yl)hexan-2-yl]-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole-2-carboxamide
CID 118286090
N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazole-5-carboxamide
CID 135262698
N-[1-amino-1-butylimino-3-(1H-indol-3-yl)propan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
CID 72948452
2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide;molecular hydrogen
CID 142405211
3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one
CID 146860326
5-fluoro-N-[1-(1H-indol-3-yl)hexan-2-yl]-6-(4-methylpiperazin-1-yl)-1-benzothiophene-2-carboxamide
CID 168966338
N-[1-(1H-indol-3-yl)hexan-2-yl]-4-[6-(1H-indol-3-yl)-5-[(2-pyrrolidin-1-yl-1,3-thiazole-5-carbonyl)amino]hexyl]-2-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide
CID 126536881
5-[4-(2-fluoroethyl)piperazin-1-yl]-N-[1-(1H-indol-3-yl)pentan-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 126536774

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-N-[6,6,6-trifluoro-1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-N-[6,6,6-trifluoro-1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide (CID 118286148) is 2-(4-methylpiperazin-1-yl)-N-[6,6,6-trifluoro-1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-N-[6,6,6-trifluoro-1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-N-[6,6,6-trifluoro-1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide is CN1CCN(c2ncc(C(=O)NC(CCCC(F)(F)F)Cc3c[nH]c4ccccc34)s2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-N-[6,6,6-trifluoro-1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is CXEPCBIHXDCUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N5OS/c1-30-9-11-31(12-10-30)22-28-15-20(33-22)21(32)29-17(5-4-8-23(24,25)26)13-16-14-27-19-7-3-2-6-18(16)19/h2-3,6-7,14-15,17,27H,4-5,8-13H2,1H3,(H,29,32).
What are the key properties of 2-(4-methylpiperazin-1-yl)-N-[6,6,6-trifluoro-1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide?
2-(4-methylpiperazin-1-yl)-N-[6,6,6-trifluoro-1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 479.57 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-N-[6,6,6-trifluoro-1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118286148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).