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

C23H29F2N5OS — CID 126536418

IUPACN-[5,5-difluoro-1-(1H-indol-3-yl)hexan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
SMILESCN1CCN(c2ncc(C(=O)NC(CCC(C)(F)F)Cc3c[nH]c4ccccc34)s2)CC1
InChIInChI=1S/C23H29F2N5OS/c1-23(24,25)8-7-17(13-16-14-26-19-6-4-3-5-18(16)19)28-21(31)20-15-27-22(32-20)30-11-9-29(2)10-12-30/h3-6,14-15,17,26H,7-13H2,1-2H3,(H,28,31)
InChIKeyJEDAVEHABYNHNI-UHFFFAOYSA-N
MW461.58 g/mol
LogP4.15
Rot. Bonds8

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

N-[5,5-difluoro-1-(1H-indol-3-yl)hexan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide (PubChem CID 126536418) has the molecular formula C23H29F2N5OS and a molecular weight of 461.58 g/mol. Its IUPAC name is N-[5,5-difluoro-1-(1H-indol-3-yl)hexan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5,5-difluoro-1-(1H-indol-3-yl)hexan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
PubChem CID126536418
Molecular FormulaC23H29F2N5OS
Molecular Weight461.58 g/mol
Exact Mass461.21
IUPAC NameN-[5,5-difluoro-1-(1H-indol-3-yl)hexan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
SMILESCN1CCN(c2ncc(C(=O)NC(CCC(C)(F)F)Cc3c[nH]c4ccccc34)s2)CC1
InChIInChI=1S/C23H29F2N5OS/c1-23(24,25)8-7-17(13-16-14-26-19-6-4-3-5-18(16)19)28-21(31)20-15-27-22(32-20)30-11-9-29(2)10-12-30/h3-6,14-15,17,26H,7-13H2,1-2H3,(H,28,31)
InChIKeyJEDAVEHABYNHNI-UHFFFAOYSA-N
XLogP4.15
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5,5-difluoro-1-(1H-indol-3-yl)hexan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[5,5-difluoro-1-(1H-indol-3-yl)hexan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide (CID 126536418) is N-[5,5-difluoro-1-(1H-indol-3-yl)hexan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[5,5-difluoro-1-(1H-indol-3-yl)hexan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[5,5-difluoro-1-(1H-indol-3-yl)hexan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide is CN1CCN(c2ncc(C(=O)NC(CCC(C)(F)F)Cc3c[nH]c4ccccc34)s2)CC1.
What is the InChIKey of N-[5,5-difluoro-1-(1H-indol-3-yl)hexan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is JEDAVEHABYNHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N5OS/c1-23(24,25)8-7-17(13-16-14-26-19-6-4-3-5-18(16)19)28-21(31)20-15-27-22(32-20)30-11-9-29(2)10-12-30/h3-6,14-15,17,26H,7-13H2,1-2H3,(H,28,31).
What are the key properties of N-[5,5-difluoro-1-(1H-indol-3-yl)hexan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
N-[5,5-difluoro-1-(1H-indol-3-yl)hexan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 461.58 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5,5-difluoro-1-(1H-indol-3-yl)hexan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 126536418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).