N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-5-carboxamide

C25H33N5OS — CID 126509483

IUPACN-[1-(1H-indol-3-yl)hexan-2-yl]-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-5-carboxamide
SMILESCCCCC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CC3CCC(C2)N3C)s1
InChIInChI=1S/C25H33N5OS/c1-3-4-7-18(12-17-13-26-22-9-6-5-8-21(17)22)28-24(31)23-14-27-25(32-23)30-15-19-10-11-20(16-30)29(19)2/h5-6,8-9,13-14,18-20,26H,3-4,7,10-12,15-16H2,1-2H3,(H,28,31)
InChIKeyPYWYDRRVCKSGPB-UHFFFAOYSA-N
MW451.64 g/mol
LogP4.44
Rot. Bonds8

About N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-5-carboxamide

N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-5-carboxamide (PubChem CID 126509483) has the molecular formula C25H33N5OS and a molecular weight of 451.64 g/mol. Its IUPAC name is N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(1H-indol-3-yl)hexan-2-yl]-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-5-carboxamide
PubChem CID126509483
Molecular FormulaC25H33N5OS
Molecular Weight451.64 g/mol
Exact Mass451.24
IUPAC NameN-[1-(1H-indol-3-yl)hexan-2-yl]-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-5-carboxamide
SMILESCCCCC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CC3CCC(C2)N3C)s1
InChIInChI=1S/C25H33N5OS/c1-3-4-7-18(12-17-13-26-22-9-6-5-8-21(17)22)28-24(31)23-14-27-25(32-23)30-15-19-10-11-20(16-30)29(19)2/h5-6,8-9,13-14,18-20,26H,3-4,7,10-12,15-16H2,1-2H3,(H,28,31)
InChIKeyPYWYDRRVCKSGPB-UHFFFAOYSA-N
XLogP4.44
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.64
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-5-carboxamide (CID 126509483) is N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-5-carboxamide is CCCCC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CC3CCC(C2)N3C)s1.
What is the InChIKey of N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is PYWYDRRVCKSGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5OS/c1-3-4-7-18(12-17-13-26-22-9-6-5-8-21(17)22)28-24(31)23-14-27-25(32-23)30-15-19-10-11-20(16-30)29(19)2/h5-6,8-9,13-14,18-20,26H,3-4,7,10-12,15-16H2,1-2H3,(H,28,31).
What are the key properties of N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-5-carboxamide?
N-[1-(1H-indol-3-yl)hexan-2-yl]-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 451.64 g/mol, XLogP of 4.44, 8 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-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 126509483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).