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

C21H27N5O2S — CID 135263240

IUPACN-[1-(1H-indol-3-yl)-3-methoxypropan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
SMILESCOCC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCN(C)CC2)s1
InChIInChI=1S/C21H27N5O2S/c1-25-7-9-26(10-8-25)21-23-13-19(29-21)20(27)24-16(14-28-2)11-15-12-22-18-6-4-3-5-17(15)18/h3-6,12-13,16,22H,7-11,14H2,1-2H3,(H,24,27)
InChIKeyVUCDCRBMCWPOAL-UHFFFAOYSA-N
MW413.55 g/mol
LogP2.36
Rot. Bonds7

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

N-[1-(1H-indol-3-yl)-3-methoxypropan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide (PubChem CID 135263240) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is N-[1-(1H-indol-3-yl)-3-methoxypropan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(1H-indol-3-yl)-3-methoxypropan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
PubChem CID135263240
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC NameN-[1-(1H-indol-3-yl)-3-methoxypropan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
SMILESCOCC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCN(C)CC2)s1
InChIInChI=1S/C21H27N5O2S/c1-25-7-9-26(10-8-25)21-23-13-19(29-21)20(27)24-16(14-28-2)11-15-12-22-18-6-4-3-5-17(15)18/h3-6,12-13,16,22H,7-11,14H2,1-2H3,(H,24,27)
InChIKeyVUCDCRBMCWPOAL-UHFFFAOYSA-N
XLogP2.36
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-indol-3-yl)-3-methoxypropan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[1-(1H-indol-3-yl)-3-methoxypropan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide (CID 135263240) is N-[1-(1H-indol-3-yl)-3-methoxypropan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[1-(1H-indol-3-yl)-3-methoxypropan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[1-(1H-indol-3-yl)-3-methoxypropan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide is COCC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCN(C)CC2)s1.
What is the InChIKey of N-[1-(1H-indol-3-yl)-3-methoxypropan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is VUCDCRBMCWPOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-25-7-9-26(10-8-25)21-23-13-19(29-21)20(27)24-16(14-28-2)11-15-12-22-18-6-4-3-5-17(15)18/h3-6,12-13,16,22H,7-11,14H2,1-2H3,(H,24,27).
What are the key properties of N-[1-(1H-indol-3-yl)-3-methoxypropan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
N-[1-(1H-indol-3-yl)-3-methoxypropan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 413.55 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-indol-3-yl)-3-methoxypropan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 135263240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).