N-[6-(3-amino-4-chlorophenoxy)spiro[2.5]octan-2-yl]-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide

C25H27ClN4O3S — CID 144584637

IUPACN-[6-(3-amino-4-chlorophenoxy)spiro[2.5]octan-2-yl]-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
SMILESNc1cc(OC2CCC3(CC2)CC3NC(=O)CCSc2nc3ccccc3c(=O)[nH]2)ccc1Cl
InChIInChI=1S/C25H27ClN4O3S/c26-18-6-5-16(13-19(18)27)33-15-7-10-25(11-8-15)14-21(25)29-22(31)9-12-34-24-28-20-4-2-1-3-17(20)23(32)30-24/h1-6,13,15,21H,7-12,14,27H2,(H,29,31)(H,28,30,32)
InChIKeyPRUDASQPKKMUKK-UHFFFAOYSA-N
MW499.04 g/mol
LogP4.54
Rot. Bonds7

About N-[6-(3-amino-4-chlorophenoxy)spiro[2.5]octan-2-yl]-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide

N-[6-(3-amino-4-chlorophenoxy)spiro[2.5]octan-2-yl]-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide (PubChem CID 144584637) has the molecular formula C25H27ClN4O3S and a molecular weight of 499.04 g/mol. Its IUPAC name is N-[6-(3-amino-4-chlorophenoxy)spiro[2.5]octan-2-yl]-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-[6-(3-amino-4-chlorophenoxy)spiro[2.5]octan-2-yl]-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
PubChem CID144584637
Molecular FormulaC25H27ClN4O3S
Molecular Weight499.04 g/mol
Exact Mass498.15
IUPAC NameN-[6-(3-amino-4-chlorophenoxy)spiro[2.5]octan-2-yl]-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
SMILESNc1cc(OC2CCC3(CC2)CC3NC(=O)CCSc2nc3ccccc3c(=O)[nH]2)ccc1Cl
InChIInChI=1S/C25H27ClN4O3S/c26-18-6-5-16(13-19(18)27)33-15-7-10-25(11-8-15)14-21(25)29-22(31)9-12-34-24-28-20-4-2-1-3-17(20)23(32)30-24/h1-6,13,15,21H,7-12,14,27H2,(H,29,31)(H,28,30,32)
InChIKeyPRUDASQPKKMUKK-UHFFFAOYSA-N
XLogP4.54
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.04
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[6-(3-amino-4-chlorophenoxy)spiro[2.5]octan-2-yl]-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide 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 N-[6-(3-amino-4-chlorophenoxy)spiro[2.5]octan-2-yl]-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide?
The IUPAC name of N-[6-(3-amino-4-chlorophenoxy)spiro[2.5]octan-2-yl]-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide (CID 144584637) is N-[6-(3-amino-4-chlorophenoxy)spiro[2.5]octan-2-yl]-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for N-[6-(3-amino-4-chlorophenoxy)spiro[2.5]octan-2-yl]-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide?
The canonical SMILES for N-[6-(3-amino-4-chlorophenoxy)spiro[2.5]octan-2-yl]-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide is Nc1cc(OC2CCC3(CC2)CC3NC(=O)CCSc2nc3ccccc3c(=O)[nH]2)ccc1Cl.
What is the InChIKey of N-[6-(3-amino-4-chlorophenoxy)spiro[2.5]octan-2-yl]-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide?
The InChIKey is PRUDASQPKKMUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O3S/c26-18-6-5-16(13-19(18)27)33-15-7-10-25(11-8-15)14-21(25)29-22(31)9-12-34-24-28-20-4-2-1-3-17(20)23(32)30-24/h1-6,13,15,21H,7-12,14,27H2,(H,29,31)(H,28,30,32).
What are the key properties of N-[6-(3-amino-4-chlorophenoxy)spiro[2.5]octan-2-yl]-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide?
N-[6-(3-amino-4-chlorophenoxy)spiro[2.5]octan-2-yl]-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide has a molecular weight of 499.04 g/mol, XLogP of 4.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3-amino-4-chlorophenoxy)spiro[2.5]octan-2-yl]-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 144584637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).