[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C21H23N3O7S — CID 42932154

IUPAC[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCC(OC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)C(=O)N(c1nccs1)C1CCCCC1
InChIInChI=1S/C21H23N3O7S/c1-13(19(25)23(21-22-7-10-32-21)14-5-3-2-4-6-14)31-20(26)15-11-17-18(30-9-8-29-17)12-16(15)24(27)28/h7,10-14H,2-6,8-9H2,1H3
InChIKeyUMPZJRPEEMBREU-UHFFFAOYSA-N
MW461.50 g/mol
LogP3.73
Rot. Bonds6

About [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 42932154) has the molecular formula C21H23N3O7S and a molecular weight of 461.50 g/mol. Its IUPAC name is [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Name[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID42932154
Molecular FormulaC21H23N3O7S
Molecular Weight461.50 g/mol
Exact Mass461.13
IUPAC Name[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCC(OC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)C(=O)N(c1nccs1)C1CCCCC1
InChIInChI=1S/C21H23N3O7S/c1-13(19(25)23(21-22-7-10-32-21)14-5-3-2-4-6-14)31-20(26)15-11-17-18(30-9-8-29-17)12-16(15)24(27)28/h7,10-14H,2-6,8-9H2,1H3
InChIKeyUMPZJRPEEMBREU-UHFFFAOYSA-N
XLogP3.73
TPSA121.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 42932154) is [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is CC(OC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)C(=O)N(c1nccs1)C1CCCCC1.
What is the InChIKey of [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is UMPZJRPEEMBREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O7S/c1-13(19(25)23(21-22-7-10-32-21)14-5-3-2-4-6-14)31-20(26)15-11-17-18(30-9-8-29-17)12-16(15)24(27)28/h7,10-14H,2-6,8-9H2,1H3.
What are the key properties of [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 461.50 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 42932154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).