[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 2-(4-methylpiperazin-1-yl)acetate

C22H25FN4O3S — CID 156528882

IUPAC[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 2-(4-methylpiperazin-1-yl)acetate
SMILESCC[C@H](OC(=O)CN1CCN(C)CC1)c1csc(C(=O)c2c[nH]c3cc(F)ccc23)n1
InChIInChI=1S/C22H25FN4O3S/c1-3-19(30-20(28)12-27-8-6-26(2)7-9-27)18-13-31-22(25-18)21(29)16-11-24-17-10-14(23)4-5-15(16)17/h4-5,10-11,13,19,24H,3,6-9,12H2,1-2H3/t19-/m0/s1
InChIKeyJFPCWSUWZVVNSB-IBGZPJMESA-N
MW444.53 g/mol
LogP3.24
Rot. Bonds7

About [(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 2-(4-methylpiperazin-1-yl)acetate

[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 2-(4-methylpiperazin-1-yl)acetate (PubChem CID 156528882) has the molecular formula C22H25FN4O3S and a molecular weight of 444.53 g/mol. Its IUPAC name is [(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 2-(4-methylpiperazin-1-yl)acetate.

Molecular Properties

Compound Name[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 2-(4-methylpiperazin-1-yl)acetate
PubChem CID156528882
Molecular FormulaC22H25FN4O3S
Molecular Weight444.53 g/mol
Exact Mass444.16
IUPAC Name[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 2-(4-methylpiperazin-1-yl)acetate
SMILESCC[C@H](OC(=O)CN1CCN(C)CC1)c1csc(C(=O)c2c[nH]c3cc(F)ccc23)n1
InChIInChI=1S/C22H25FN4O3S/c1-3-19(30-20(28)12-27-8-6-26(2)7-9-27)18-13-31-22(25-18)21(29)16-11-24-17-10-14(23)4-5-15(16)17/h4-5,10-11,13,19,24H,3,6-9,12H2,1-2H3/t19-/m0/s1
InChIKeyJFPCWSUWZVVNSB-IBGZPJMESA-N
XLogP3.24
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 2-(4-methylpiperazin-1-yl)acetate?
The IUPAC name of [(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 2-(4-methylpiperazin-1-yl)acetate (CID 156528882) is [(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 2-(4-methylpiperazin-1-yl)acetate.
What is the SMILES notation for [(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 2-(4-methylpiperazin-1-yl)acetate?
The canonical SMILES for [(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 2-(4-methylpiperazin-1-yl)acetate is CC[C@H](OC(=O)CN1CCN(C)CC1)c1csc(C(=O)c2c[nH]c3cc(F)ccc23)n1.
What is the InChIKey of [(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 2-(4-methylpiperazin-1-yl)acetate?
The InChIKey is JFPCWSUWZVVNSB-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25FN4O3S/c1-3-19(30-20(28)12-27-8-6-26(2)7-9-27)18-13-31-22(25-18)21(29)16-11-24-17-10-14(23)4-5-15(16)17/h4-5,10-11,13,19,24H,3,6-9,12H2,1-2H3/t19-/m0/s1.
What are the key properties of [(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 2-(4-methylpiperazin-1-yl)acetate?
[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 2-(4-methylpiperazin-1-yl)acetate has a molecular weight of 444.53 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 2-(4-methylpiperazin-1-yl)acetate is sourced from PubChem (CID 156528882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).