methyl 3-[[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]carbamoyl-sulfanylamino]benzoate

C22H22ClN5O3S — CID 87695078

IUPACmethyl 3-[[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]carbamoyl-sulfanylamino]benzoate
SMILESCOC(=O)c1cccc(N(S)C(=O)NC2CCN(c3ncnc4cc(Cl)ccc34)CC2)c1
InChIInChI=1S/C22H22ClN5O3S/c1-31-21(29)14-3-2-4-17(11-14)28(32)22(30)26-16-7-9-27(10-8-16)20-18-6-5-15(23)12-19(18)24-13-25-20/h2-6,11-13,16,32H,7-10H2,1H3,(H,26,30)
InChIKeyRVDLSVBTEFEADX-UHFFFAOYSA-N
MW471.97 g/mol
LogP4.10
Rot. Bonds4

About methyl 3-[[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]carbamoyl-sulfanylamino]benzoate

methyl 3-[[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]carbamoyl-sulfanylamino]benzoate (PubChem CID 87695078) has the molecular formula C22H22ClN5O3S and a molecular weight of 471.97 g/mol. Its IUPAC name is methyl 3-[[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]carbamoyl-sulfanylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]carbamoyl-sulfanylamino]benzoate
PubChem CID87695078
Molecular FormulaC22H22ClN5O3S
Molecular Weight471.97 g/mol
Exact Mass471.11
IUPAC Namemethyl 3-[[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]carbamoyl-sulfanylamino]benzoate
SMILESCOC(=O)c1cccc(N(S)C(=O)NC2CCN(c3ncnc4cc(Cl)ccc34)CC2)c1
InChIInChI=1S/C22H22ClN5O3S/c1-31-21(29)14-3-2-4-17(11-14)28(32)22(30)26-16-7-9-27(10-8-16)20-18-6-5-15(23)12-19(18)24-13-25-20/h2-6,11-13,16,32H,7-10H2,1H3,(H,26,30)
InChIKeyRVDLSVBTEFEADX-UHFFFAOYSA-N
XLogP4.10
TPSA87.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methyl 3-[[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]carbamoyl-sulfanylamino]benzoate 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-[[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]carbamoyl-sulfanylamino]benzoate?
The IUPAC name of methyl 3-[[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]carbamoyl-sulfanylamino]benzoate (CID 87695078) is methyl 3-[[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]carbamoyl-sulfanylamino]benzoate.
What is the SMILES notation for methyl 3-[[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]carbamoyl-sulfanylamino]benzoate?
The canonical SMILES for methyl 3-[[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]carbamoyl-sulfanylamino]benzoate is COC(=O)c1cccc(N(S)C(=O)NC2CCN(c3ncnc4cc(Cl)ccc34)CC2)c1.
What is the InChIKey of methyl 3-[[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]carbamoyl-sulfanylamino]benzoate?
The InChIKey is RVDLSVBTEFEADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3S/c1-31-21(29)14-3-2-4-17(11-14)28(32)22(30)26-16-7-9-27(10-8-16)20-18-6-5-15(23)12-19(18)24-13-25-20/h2-6,11-13,16,32H,7-10H2,1H3,(H,26,30).
What are the key properties of methyl 3-[[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]carbamoyl-sulfanylamino]benzoate?
methyl 3-[[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]carbamoyl-sulfanylamino]benzoate has a molecular weight of 471.97 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]carbamoyl-sulfanylamino]benzoate is sourced from PubChem (CID 87695078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).