N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexanamide

C24H30N4O3S — CID 12004817

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexanamide
SMILESCOc1ccc(CCNC(=O)CCCCCNc2nc(=S)[nH]c3ccccc23)cc1OC
InChIInChI=1S/C24H30N4O3S/c1-30-20-12-11-17(16-21(20)31-2)13-15-25-22(29)10-4-3-7-14-26-23-18-8-5-6-9-19(18)27-24(32)28-23/h5-6,8-9,11-12,16H,3-4,7,10,13-15H2,1-2H3,(H,25,29)(H2,26,27,28,32)
InChIKeyHMPWISVCHCXLFD-UHFFFAOYSA-N
MW454.60 g/mol
LogP4.64
Rot. Bonds12

About N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexanamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexanamide (PubChem CID 12004817) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexanamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexanamide
PubChem CID12004817
Molecular FormulaC24H30N4O3S
Molecular Weight454.60 g/mol
Exact Mass454.20
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexanamide
SMILESCOc1ccc(CCNC(=O)CCCCCNc2nc(=S)[nH]c3ccccc23)cc1OC
InChIInChI=1S/C24H30N4O3S/c1-30-20-12-11-17(16-21(20)31-2)13-15-25-22(29)10-4-3-7-14-26-23-18-8-5-6-9-19(18)27-24(32)28-23/h5-6,8-9,11-12,16H,3-4,7,10,13-15H2,1-2H3,(H,25,29)(H2,26,27,28,32)
InChIKeyHMPWISVCHCXLFD-UHFFFAOYSA-N
XLogP4.64
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexanamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexanamide (CID 12004817) is N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexanamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexanamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexanamide is COc1ccc(CCNC(=O)CCCCCNc2nc(=S)[nH]c3ccccc23)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexanamide?
The InChIKey is HMPWISVCHCXLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-30-20-12-11-17(16-21(20)31-2)13-15-25-22(29)10-4-3-7-14-26-23-18-8-5-6-9-19(18)27-24(32)28-23/h5-6,8-9,11-12,16H,3-4,7,10,13-15H2,1-2H3,(H,25,29)(H2,26,27,28,32).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexanamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexanamide has a molecular weight of 454.60 g/mol, XLogP of 4.64, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexanamide is sourced from PubChem (CID 12004817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).