4-[2-[(4S)-2-[7-(cyclopentylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-2-one

C28H33N5O2S — CID 66974354

IUPAC4-[2-[(4S)-2-[7-(cyclopentylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-2-one
SMILESO=C1CN(CC[C@H]2CSC(c3cc4cc(Oc5ccccc5)cc(NC5CCCC5)c4[nH]3)=N2)CCN1
InChIInChI=1S/C28H33N5O2S/c34-26-17-33(13-11-29-26)12-10-21-18-36-28(31-21)25-15-19-14-23(35-22-8-2-1-3-9-22)16-24(27(19)32-25)30-20-6-4-5-7-20/h1-3,8-9,14-16,20-21,30,32H,4-7,10-13,17-18H2,(H,29,34)/t21-/m0/s1
InChIKeyCGHUTNQOIIDFJE-NRFANRHFSA-N
MW503.67 g/mol
LogP5.00
Rot. Bonds8

About 4-[2-[(4S)-2-[7-(cyclopentylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-2-one

4-[2-[(4S)-2-[7-(cyclopentylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-2-one (PubChem CID 66974354) has the molecular formula C28H33N5O2S and a molecular weight of 503.67 g/mol. Its IUPAC name is 4-[2-[(4S)-2-[7-(cyclopentylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-2-one.

Molecular Properties

Compound Name4-[2-[(4S)-2-[7-(cyclopentylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-2-one
PubChem CID66974354
Molecular FormulaC28H33N5O2S
Molecular Weight503.67 g/mol
Exact Mass503.24
IUPAC Name4-[2-[(4S)-2-[7-(cyclopentylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-2-one
SMILESO=C1CN(CC[C@H]2CSC(c3cc4cc(Oc5ccccc5)cc(NC5CCCC5)c4[nH]3)=N2)CCN1
InChIInChI=1S/C28H33N5O2S/c34-26-17-33(13-11-29-26)12-10-21-18-36-28(31-21)25-15-19-14-23(35-22-8-2-1-3-9-22)16-24(27(19)32-25)30-20-6-4-5-7-20/h1-3,8-9,14-16,20-21,30,32H,4-7,10-13,17-18H2,(H,29,34)/t21-/m0/s1
InChIKeyCGHUTNQOIIDFJE-NRFANRHFSA-N
XLogP5.00
TPSA81.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.67
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4S)-2-[7-(cyclopentylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-2-one?
The IUPAC name of 4-[2-[(4S)-2-[7-(cyclopentylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-2-one (CID 66974354) is 4-[2-[(4S)-2-[7-(cyclopentylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-2-one.
What is the SMILES notation for 4-[2-[(4S)-2-[7-(cyclopentylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-2-one?
The canonical SMILES for 4-[2-[(4S)-2-[7-(cyclopentylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-2-one is O=C1CN(CC[C@H]2CSC(c3cc4cc(Oc5ccccc5)cc(NC5CCCC5)c4[nH]3)=N2)CCN1.
What is the InChIKey of 4-[2-[(4S)-2-[7-(cyclopentylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-2-one?
The InChIKey is CGHUTNQOIIDFJE-NRFANRHFSA-N. The full InChI is InChI=1S/C28H33N5O2S/c34-26-17-33(13-11-29-26)12-10-21-18-36-28(31-21)25-15-19-14-23(35-22-8-2-1-3-9-22)16-24(27(19)32-25)30-20-6-4-5-7-20/h1-3,8-9,14-16,20-21,30,32H,4-7,10-13,17-18H2,(H,29,34)/t21-/m0/s1.
What are the key properties of 4-[2-[(4S)-2-[7-(cyclopentylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-2-one?
4-[2-[(4S)-2-[7-(cyclopentylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-2-one has a molecular weight of 503.67 g/mol, XLogP of 5.00, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4S)-2-[7-(cyclopentylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazin-2-one is sourced from PubChem (CID 66974354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).