N-cyclopentyl-2-[(4S)-4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-phenoxy-1H-indol-7-amine

C34H38FN5OS — CID 66974270

IUPACN-cyclopentyl-2-[(4S)-4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-phenoxy-1H-indol-7-amine
SMILESFc1ccccc1N1CCN(CC[C@H]2CSC(c3cc4cc(Oc5ccccc5)cc(NC5CCCC5)c4[nH]3)=N2)CC1
InChIInChI=1S/C34H38FN5OS/c35-29-12-6-7-13-32(29)40-18-16-39(17-19-40)15-14-26-23-42-34(37-26)31-21-24-20-28(41-27-10-2-1-3-11-27)22-30(33(24)38-31)36-25-8-4-5-9-25/h1-3,6-7,10-13,20-22,25-26,36,38H,4-5,8-9,14-19,23H2/t26-/m0/s1
InChIKeyIJUQIGRANZVILF-SANMLTNESA-N
MW583.78 g/mol
LogP7.53
Rot. Bonds9

About N-cyclopentyl-2-[(4S)-4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-phenoxy-1H-indol-7-amine

N-cyclopentyl-2-[(4S)-4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-phenoxy-1H-indol-7-amine (PubChem CID 66974270) has the molecular formula C34H38FN5OS and a molecular weight of 583.78 g/mol. Its IUPAC name is N-cyclopentyl-2-[(4S)-4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-phenoxy-1H-indol-7-amine.

Molecular Properties

Compound NameN-cyclopentyl-2-[(4S)-4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-phenoxy-1H-indol-7-amine
PubChem CID66974270
Molecular FormulaC34H38FN5OS
Molecular Weight583.78 g/mol
Exact Mass583.28
IUPAC NameN-cyclopentyl-2-[(4S)-4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-phenoxy-1H-indol-7-amine
SMILESFc1ccccc1N1CCN(CC[C@H]2CSC(c3cc4cc(Oc5ccccc5)cc(NC5CCCC5)c4[nH]3)=N2)CC1
InChIInChI=1S/C34H38FN5OS/c35-29-12-6-7-13-32(29)40-18-16-39(17-19-40)15-14-26-23-42-34(37-26)31-21-24-20-28(41-27-10-2-1-3-11-27)22-30(33(24)38-31)36-25-8-4-5-9-25/h1-3,6-7,10-13,20-22,25-26,36,38H,4-5,8-9,14-19,23H2/t26-/m0/s1
InChIKeyIJUQIGRANZVILF-SANMLTNESA-N
XLogP7.53
TPSA55.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.78
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[(4S)-4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-phenoxy-1H-indol-7-amine?
The IUPAC name of N-cyclopentyl-2-[(4S)-4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-phenoxy-1H-indol-7-amine (CID 66974270) is N-cyclopentyl-2-[(4S)-4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-phenoxy-1H-indol-7-amine.
What is the SMILES notation for N-cyclopentyl-2-[(4S)-4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-phenoxy-1H-indol-7-amine?
The canonical SMILES for N-cyclopentyl-2-[(4S)-4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-phenoxy-1H-indol-7-amine is Fc1ccccc1N1CCN(CC[C@H]2CSC(c3cc4cc(Oc5ccccc5)cc(NC5CCCC5)c4[nH]3)=N2)CC1.
What is the InChIKey of N-cyclopentyl-2-[(4S)-4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-phenoxy-1H-indol-7-amine?
The InChIKey is IJUQIGRANZVILF-SANMLTNESA-N. The full InChI is InChI=1S/C34H38FN5OS/c35-29-12-6-7-13-32(29)40-18-16-39(17-19-40)15-14-26-23-42-34(37-26)31-21-24-20-28(41-27-10-2-1-3-11-27)22-30(33(24)38-31)36-25-8-4-5-9-25/h1-3,6-7,10-13,20-22,25-26,36,38H,4-5,8-9,14-19,23H2/t26-/m0/s1.
What are the key properties of N-cyclopentyl-2-[(4S)-4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-phenoxy-1H-indol-7-amine?
N-cyclopentyl-2-[(4S)-4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-phenoxy-1H-indol-7-amine has a molecular weight of 583.78 g/mol, XLogP of 7.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[(4S)-4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-phenoxy-1H-indol-7-amine is sourced from PubChem (CID 66974270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).