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

C24H32ClN5OS — CID 59542954

IUPAC3-[(4R)-2-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCN1CCN(C(=O)CC[C@@H]2CSC(c3cc4cc(Cl)cc(NC5CCCC5)c4[nH]3)=N2)CC1
InChIInChI=1S/C24H32ClN5OS/c1-29-8-10-30(11-9-29)22(31)7-6-19-15-32-24(27-19)21-13-16-12-17(25)14-20(23(16)28-21)26-18-4-2-3-5-18/h12-14,18-19,26,28H,2-11,15H2,1H3/t19-/m1/s1
InChIKeyYXVLLHIDVWSDOL-LJQANCHMSA-N
MW474.07 g/mol
LogP4.59
Rot. Bonds6

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

3-[(4R)-2-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 59542954) has the molecular formula C24H32ClN5OS and a molecular weight of 474.07 g/mol. Its IUPAC name is 3-[(4R)-2-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[(4R)-2-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID59542954
Molecular FormulaC24H32ClN5OS
Molecular Weight474.07 g/mol
Exact Mass473.20
IUPAC Name3-[(4R)-2-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCN1CCN(C(=O)CC[C@@H]2CSC(c3cc4cc(Cl)cc(NC5CCCC5)c4[nH]3)=N2)CC1
InChIInChI=1S/C24H32ClN5OS/c1-29-8-10-30(11-9-29)22(31)7-6-19-15-32-24(27-19)21-13-16-12-17(25)14-20(23(16)28-21)26-18-4-2-3-5-18/h12-14,18-19,26,28H,2-11,15H2,1H3/t19-/m1/s1
InChIKeyYXVLLHIDVWSDOL-LJQANCHMSA-N
XLogP4.59
TPSA63.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.07
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-2-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[(4R)-2-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one (CID 59542954) is 3-[(4R)-2-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[(4R)-2-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[(4R)-2-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one is CN1CCN(C(=O)CC[C@@H]2CSC(c3cc4cc(Cl)cc(NC5CCCC5)c4[nH]3)=N2)CC1.
What is the InChIKey of 3-[(4R)-2-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is YXVLLHIDVWSDOL-LJQANCHMSA-N. The full InChI is InChI=1S/C24H32ClN5OS/c1-29-8-10-30(11-9-29)22(31)7-6-19-15-32-24(27-19)21-13-16-12-17(25)14-20(23(16)28-21)26-18-4-2-3-5-18/h12-14,18-19,26,28H,2-11,15H2,1H3/t19-/m1/s1.
What are the key properties of 3-[(4R)-2-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
3-[(4R)-2-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 474.07 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-2-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 59542954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).