cyclohexyl 3-[(4R)-2-(7-amino-5-chloro-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]propanoate

C20H24ClN3O2S — CID 59542979

IUPACcyclohexyl 3-[(4R)-2-(7-amino-5-chloro-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]propanoate
SMILESNc1cc(Cl)cc2cc(C3=N[C@H](CCC(=O)OC4CCCCC4)CS3)[nH]c12
InChIInChI=1S/C20H24ClN3O2S/c21-13-8-12-9-17(24-19(12)16(22)10-13)20-23-14(11-27-20)6-7-18(25)26-15-4-2-1-3-5-15/h8-10,14-15,24H,1-7,11,22H2/t14-/m1/s1
InChIKeyUUIHRIIYISQCLV-CQSZACIVSA-N
MW405.95 g/mol
LogP4.92
Rot. Bonds5

About cyclohexyl 3-[(4R)-2-(7-amino-5-chloro-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]propanoate

cyclohexyl 3-[(4R)-2-(7-amino-5-chloro-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]propanoate (PubChem CID 59542979) has the molecular formula C20H24ClN3O2S and a molecular weight of 405.95 g/mol. Its IUPAC name is cyclohexyl 3-[(4R)-2-(7-amino-5-chloro-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Namecyclohexyl 3-[(4R)-2-(7-amino-5-chloro-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]propanoate
PubChem CID59542979
Molecular FormulaC20H24ClN3O2S
Molecular Weight405.95 g/mol
Exact Mass405.13
IUPAC Namecyclohexyl 3-[(4R)-2-(7-amino-5-chloro-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]propanoate
SMILESNc1cc(Cl)cc2cc(C3=N[C@H](CCC(=O)OC4CCCCC4)CS3)[nH]c12
InChIInChI=1S/C20H24ClN3O2S/c21-13-8-12-9-17(24-19(12)16(22)10-13)20-23-14(11-27-20)6-7-18(25)26-15-4-2-1-3-5-15/h8-10,14-15,24H,1-7,11,22H2/t14-/m1/s1
InChIKeyUUIHRIIYISQCLV-CQSZACIVSA-N
XLogP4.92
TPSA80.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.95
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 3-[(4R)-2-(7-amino-5-chloro-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]propanoate?
The IUPAC name of cyclohexyl 3-[(4R)-2-(7-amino-5-chloro-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]propanoate (CID 59542979) is cyclohexyl 3-[(4R)-2-(7-amino-5-chloro-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for cyclohexyl 3-[(4R)-2-(7-amino-5-chloro-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for cyclohexyl 3-[(4R)-2-(7-amino-5-chloro-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]propanoate is Nc1cc(Cl)cc2cc(C3=N[C@H](CCC(=O)OC4CCCCC4)CS3)[nH]c12.
What is the InChIKey of cyclohexyl 3-[(4R)-2-(7-amino-5-chloro-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]propanoate?
The InChIKey is UUIHRIIYISQCLV-CQSZACIVSA-N. The full InChI is InChI=1S/C20H24ClN3O2S/c21-13-8-12-9-17(24-19(12)16(22)10-13)20-23-14(11-27-20)6-7-18(25)26-15-4-2-1-3-5-15/h8-10,14-15,24H,1-7,11,22H2/t14-/m1/s1.
What are the key properties of cyclohexyl 3-[(4R)-2-(7-amino-5-chloro-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]propanoate?
cyclohexyl 3-[(4R)-2-(7-amino-5-chloro-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]propanoate has a molecular weight of 405.95 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 3-[(4R)-2-(7-amino-5-chloro-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 59542979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).