[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate

C18H25N3O4S2 — CID 55497682

IUPAC[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
SMILESCC(OC(=O)CCN1CCSC1=O)C(=O)N(c1nccs1)C1CCCCC1
InChIInChI=1S/C18H25N3O4S2/c1-13(25-15(22)7-9-20-10-12-27-18(20)24)16(23)21(17-19-8-11-26-17)14-5-3-2-4-6-14/h8,11,13-14H,2-7,9-10,12H2,1H3
InChIKeyPCNAJJNVOJORAB-UHFFFAOYSA-N
MW411.55 g/mol
LogP3.30
Rot. Bonds7

About [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate

[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate (PubChem CID 55497682) has the molecular formula C18H25N3O4S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate.

Molecular Properties

Compound Name[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
PubChem CID55497682
Molecular FormulaC18H25N3O4S2
Molecular Weight411.55 g/mol
Exact Mass411.13
IUPAC Name[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
SMILESCC(OC(=O)CCN1CCSC1=O)C(=O)N(c1nccs1)C1CCCCC1
InChIInChI=1S/C18H25N3O4S2/c1-13(25-15(22)7-9-20-10-12-27-18(20)24)16(23)21(17-19-8-11-26-17)14-5-3-2-4-6-14/h8,11,13-14H,2-7,9-10,12H2,1H3
InChIKeyPCNAJJNVOJORAB-UHFFFAOYSA-N
XLogP3.30
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
The IUPAC name of [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate (CID 55497682) is [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate.
What is the SMILES notation for [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
The canonical SMILES for [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate is CC(OC(=O)CCN1CCSC1=O)C(=O)N(c1nccs1)C1CCCCC1.
What is the InChIKey of [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
The InChIKey is PCNAJJNVOJORAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S2/c1-13(25-15(22)7-9-20-10-12-27-18(20)24)16(23)21(17-19-8-11-26-17)14-5-3-2-4-6-14/h8,11,13-14H,2-7,9-10,12H2,1H3.
What are the key properties of [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate has a molecular weight of 411.55 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate is sourced from PubChem (CID 55497682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).