methyl 3-[5-[amino-[(Z)-hydrazinylidenemethyl]amino]-2-cyclopentyloxyanilino]sulfanyl-4-cyclopropylbenzoate

C23H29N5O3S — CID 167445032

IUPACmethyl 3-[5-[amino-[(Z)-hydrazinylidenemethyl]amino]-2-cyclopentyloxyanilino]sulfanyl-4-cyclopropylbenzoate
SMILESCOC(=O)c1ccc(C2CC2)c(SNc2cc(N(N)/C=N\N)ccc2OC2CCCC2)c1
InChIInChI=1S/C23H29N5O3S/c1-30-23(29)16-8-10-19(15-6-7-15)22(12-16)32-27-20-13-17(28(25)14-26-24)9-11-21(20)31-18-4-2-3-5-18/h8-15,18,27H,2-7,24-25H2,1H3/b26-14-
InChIKeyHECCGYLYQODJFR-WGARJPEWSA-N
MW455.58 g/mol
LogP4.37
Rot. Bonds9

About methyl 3-[5-[amino-[(Z)-hydrazinylidenemethyl]amino]-2-cyclopentyloxyanilino]sulfanyl-4-cyclopropylbenzoate

methyl 3-[5-[amino-[(Z)-hydrazinylidenemethyl]amino]-2-cyclopentyloxyanilino]sulfanyl-4-cyclopropylbenzoate (PubChem CID 167445032) has the molecular formula C23H29N5O3S and a molecular weight of 455.58 g/mol. Its IUPAC name is methyl 3-[5-[amino-[(Z)-hydrazinylidenemethyl]amino]-2-cyclopentyloxyanilino]sulfanyl-4-cyclopropylbenzoate.

Molecular Properties

Compound Namemethyl 3-[5-[amino-[(Z)-hydrazinylidenemethyl]amino]-2-cyclopentyloxyanilino]sulfanyl-4-cyclopropylbenzoate
PubChem CID167445032
Molecular FormulaC23H29N5O3S
Molecular Weight455.58 g/mol
Exact Mass455.20
IUPAC Namemethyl 3-[5-[amino-[(Z)-hydrazinylidenemethyl]amino]-2-cyclopentyloxyanilino]sulfanyl-4-cyclopropylbenzoate
SMILESCOC(=O)c1ccc(C2CC2)c(SNc2cc(N(N)/C=N\N)ccc2OC2CCCC2)c1
InChIInChI=1S/C23H29N5O3S/c1-30-23(29)16-8-10-19(15-6-7-15)22(12-16)32-27-20-13-17(28(25)14-26-24)9-11-21(20)31-18-4-2-3-5-18/h8-15,18,27H,2-7,24-25H2,1H3/b26-14-
InChIKeyHECCGYLYQODJFR-WGARJPEWSA-N
XLogP4.37
TPSA115.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-[5-[amino-[(Z)-hydrazinylidenemethyl]amino]-2-cyclopentyloxyanilino]sulfanyl-4-cyclopropylbenzoate 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 methyl 3-[5-[amino-[(Z)-hydrazinylidenemethyl]amino]-2-cyclopentyloxyanilino]sulfanyl-4-cyclopropylbenzoate?
The IUPAC name of methyl 3-[5-[amino-[(Z)-hydrazinylidenemethyl]amino]-2-cyclopentyloxyanilino]sulfanyl-4-cyclopropylbenzoate (CID 167445032) is methyl 3-[5-[amino-[(Z)-hydrazinylidenemethyl]amino]-2-cyclopentyloxyanilino]sulfanyl-4-cyclopropylbenzoate.
What is the SMILES notation for methyl 3-[5-[amino-[(Z)-hydrazinylidenemethyl]amino]-2-cyclopentyloxyanilino]sulfanyl-4-cyclopropylbenzoate?
The canonical SMILES for methyl 3-[5-[amino-[(Z)-hydrazinylidenemethyl]amino]-2-cyclopentyloxyanilino]sulfanyl-4-cyclopropylbenzoate is COC(=O)c1ccc(C2CC2)c(SNc2cc(N(N)/C=N\N)ccc2OC2CCCC2)c1.
What is the InChIKey of methyl 3-[5-[amino-[(Z)-hydrazinylidenemethyl]amino]-2-cyclopentyloxyanilino]sulfanyl-4-cyclopropylbenzoate?
The InChIKey is HECCGYLYQODJFR-WGARJPEWSA-N. The full InChI is InChI=1S/C23H29N5O3S/c1-30-23(29)16-8-10-19(15-6-7-15)22(12-16)32-27-20-13-17(28(25)14-26-24)9-11-21(20)31-18-4-2-3-5-18/h8-15,18,27H,2-7,24-25H2,1H3/b26-14-.
What are the key properties of methyl 3-[5-[amino-[(Z)-hydrazinylidenemethyl]amino]-2-cyclopentyloxyanilino]sulfanyl-4-cyclopropylbenzoate?
methyl 3-[5-[amino-[(Z)-hydrazinylidenemethyl]amino]-2-cyclopentyloxyanilino]sulfanyl-4-cyclopropylbenzoate has a molecular weight of 455.58 g/mol, XLogP of 4.37, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[amino-[(Z)-hydrazinylidenemethyl]amino]-2-cyclopentyloxyanilino]sulfanyl-4-cyclopropylbenzoate is sourced from PubChem (CID 167445032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).