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

C24H31F2N5OS — CID 126509440

IUPAC2-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide
SMILESCCCCC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCN(C)C(C(F)F)C2)s1
InChIInChI=1S/C24H31F2N5OS/c1-3-4-7-17(12-16-13-27-19-9-6-5-8-18(16)19)29-23(32)21-14-28-24(33-21)31-11-10-30(2)20(15-31)22(25)26/h5-6,8-9,13-14,17,20,22,27H,3-4,7,10-12,15H2,1-2H3,(H,29,32)
InChIKeyPXCDQHRRWGCHIY-UHFFFAOYSA-N
MW475.61 g/mol
LogP4.54
Rot. Bonds9

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

2-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 126509440) has the molecular formula C24H31F2N5OS and a molecular weight of 475.61 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide
PubChem CID126509440
Molecular FormulaC24H31F2N5OS
Molecular Weight475.61 g/mol
Exact Mass475.22
IUPAC Name2-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide
SMILESCCCCC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCN(C)C(C(F)F)C2)s1
InChIInChI=1S/C24H31F2N5OS/c1-3-4-7-17(12-16-13-27-19-9-6-5-8-18(16)19)29-23(32)21-14-28-24(33-21)31-11-10-30(2)20(15-31)22(25)26/h5-6,8-9,13-14,17,20,22,27H,3-4,7,10-12,15H2,1-2H3,(H,29,32)
InChIKeyPXCDQHRRWGCHIY-UHFFFAOYSA-N
XLogP4.54
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide (CID 126509440) is 2-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide is CCCCC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCN(C)C(C(F)F)C2)s1.
What is the InChIKey of 2-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is PXCDQHRRWGCHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2N5OS/c1-3-4-7-17(12-16-13-27-19-9-6-5-8-18(16)19)29-23(32)21-14-28-24(33-21)31-11-10-30(2)20(15-31)22(25)26/h5-6,8-9,13-14,17,20,22,27H,3-4,7,10-12,15H2,1-2H3,(H,29,32).
What are the key properties of 2-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide?
2-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 475.61 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 126509440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).