2-[(4R)-2-[7-(cyclopentylamino)-5-fluoro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]-1-(4-methylpiperazin-1-yl)ethanone

C23H30FN5OS — CID 59543082

IUPAC2-[(4R)-2-[7-(cyclopentylamino)-5-fluoro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)C[C@@H]2CSC(c3cc4cc(F)cc(NC5CCCC5)c4[nH]3)=N2)CC1
InChIInChI=1S/C23H30FN5OS/c1-28-6-8-29(9-7-28)21(30)13-18-14-31-23(26-18)20-11-15-10-16(24)12-19(22(15)27-20)25-17-4-2-3-5-17/h10-12,17-18,25,27H,2-9,13-14H2,1H3/t18-/m1/s1
InChIKeyDVFHISWYLNRPHY-GOSISDBHSA-N
MW443.59 g/mol
LogP3.69
Rot. Bonds5

About 2-[(4R)-2-[7-(cyclopentylamino)-5-fluoro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[(4R)-2-[7-(cyclopentylamino)-5-fluoro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 59543082) has the molecular formula C23H30FN5OS and a molecular weight of 443.59 g/mol. Its IUPAC name is 2-[(4R)-2-[7-(cyclopentylamino)-5-fluoro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(4R)-2-[7-(cyclopentylamino)-5-fluoro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID59543082
Molecular FormulaC23H30FN5OS
Molecular Weight443.59 g/mol
Exact Mass443.22
IUPAC Name2-[(4R)-2-[7-(cyclopentylamino)-5-fluoro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)C[C@@H]2CSC(c3cc4cc(F)cc(NC5CCCC5)c4[nH]3)=N2)CC1
InChIInChI=1S/C23H30FN5OS/c1-28-6-8-29(9-7-28)21(30)13-18-14-31-23(26-18)20-11-15-10-16(24)12-19(22(15)27-20)25-17-4-2-3-5-17/h10-12,17-18,25,27H,2-9,13-14H2,1H3/t18-/m1/s1
InChIKeyDVFHISWYLNRPHY-GOSISDBHSA-N
XLogP3.69
TPSA63.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(4R)-2-[7-(cyclopentylamino)-5-fluoro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]-1-(4-methylpiperazin-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-2-[7-(cyclopentylamino)-5-fluoro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(4R)-2-[7-(cyclopentylamino)-5-fluoro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 59543082) is 2-[(4R)-2-[7-(cyclopentylamino)-5-fluoro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(4R)-2-[7-(cyclopentylamino)-5-fluoro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(4R)-2-[7-(cyclopentylamino)-5-fluoro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)C[C@@H]2CSC(c3cc4cc(F)cc(NC5CCCC5)c4[nH]3)=N2)CC1.
What is the InChIKey of 2-[(4R)-2-[7-(cyclopentylamino)-5-fluoro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is DVFHISWYLNRPHY-GOSISDBHSA-N. The full InChI is InChI=1S/C23H30FN5OS/c1-28-6-8-29(9-7-28)21(30)13-18-14-31-23(26-18)20-11-15-10-16(24)12-19(22(15)27-20)25-17-4-2-3-5-17/h10-12,17-18,25,27H,2-9,13-14H2,1H3/t18-/m1/s1.
What are the key properties of 2-[(4R)-2-[7-(cyclopentylamino)-5-fluoro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[(4R)-2-[7-(cyclopentylamino)-5-fluoro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 443.59 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-2-[7-(cyclopentylamino)-5-fluoro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 59543082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).