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

C25H32F3N5OS — CID 126509973

IUPACN-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxamide
SMILESCCCCC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCN(CCC(F)(F)F)CC2)s1
InChIInChI=1S/C25H32F3N5OS/c1-2-3-6-19(15-18-16-29-21-8-5-4-7-20(18)21)31-23(34)22-17-30-24(35-22)33-13-11-32(12-14-33)10-9-25(26,27)28/h4-5,7-8,16-17,19,29H,2-3,6,9-15H2,1H3,(H,31,34)
InChIKeyJPRXCSSGUPSJOB-UHFFFAOYSA-N
MW507.63 g/mol
LogP5.23
Rot. Bonds10

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

N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxamide (PubChem CID 126509973) has the molecular formula C25H32F3N5OS and a molecular weight of 507.63 g/mol. Its IUPAC name is N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxamide
PubChem CID126509973
Molecular FormulaC25H32F3N5OS
Molecular Weight507.63 g/mol
Exact Mass507.23
IUPAC NameN-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxamide
SMILESCCCCC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCN(CCC(F)(F)F)CC2)s1
InChIInChI=1S/C25H32F3N5OS/c1-2-3-6-19(15-18-16-29-21-8-5-4-7-20(18)21)31-23(34)22-17-30-24(35-22)33-13-11-32(12-14-33)10-9-25(26,27)28/h4-5,7-8,16-17,19,29H,2-3,6,9-15H2,1H3,(H,31,34)
InChIKeyJPRXCSSGUPSJOB-UHFFFAOYSA-N
XLogP5.23
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxamide (CID 126509973) is N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxamide is CCCCC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCN(CCC(F)(F)F)CC2)s1.
What is the InChIKey of N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is JPRXCSSGUPSJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N5OS/c1-2-3-6-19(15-18-16-29-21-8-5-4-7-20(18)21)31-23(34)22-17-30-24(35-22)33-13-11-32(12-14-33)10-9-25(26,27)28/h4-5,7-8,16-17,19,29H,2-3,6,9-15H2,1H3,(H,31,34).
What are the key properties of N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxamide?
N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 507.63 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 126509973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).