N-[2-(tert-butylamino)-2-oxoethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide

C20H28N4O3S — CID 24550344

IUPACN-[2-(tert-butylamino)-2-oxoethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
SMILESCC(C)(C)NC(=O)CNC(=O)CCCCCn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C20H28N4O3S/c1-20(2,3)23-17(26)13-21-16(25)11-5-4-8-12-24-18(27)14-9-6-7-10-15(14)22-19(24)28/h6-7,9-10H,4-5,8,11-13H2,1-3H3,(H,21,25)(H,22,28)(H,23,26)
InChIKeyFLRGNXKHDKMFBD-UHFFFAOYSA-N
MW404.54 g/mol
LogP2.65
Rot. Bonds8

About N-[2-(tert-butylamino)-2-oxoethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide

N-[2-(tert-butylamino)-2-oxoethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide (PubChem CID 24550344) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxoethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxoethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
PubChem CID24550344
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC NameN-[2-(tert-butylamino)-2-oxoethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
SMILESCC(C)(C)NC(=O)CNC(=O)CCCCCn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C20H28N4O3S/c1-20(2,3)23-17(26)13-21-16(25)11-5-4-8-12-24-18(27)14-9-6-7-10-15(14)22-19(24)28/h6-7,9-10H,4-5,8,11-13H2,1-3H3,(H,21,25)(H,22,28)(H,23,26)
InChIKeyFLRGNXKHDKMFBD-UHFFFAOYSA-N
XLogP2.65
TPSA95.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(tert-butylamino)-2-oxoethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
The IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide (CID 24550344) is N-[2-(tert-butylamino)-2-oxoethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide.
What is the SMILES notation for N-[2-(tert-butylamino)-2-oxoethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxoethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide is CC(C)(C)NC(=O)CNC(=O)CCCCCn1c(=S)[nH]c2ccccc2c1=O.
What is the InChIKey of N-[2-(tert-butylamino)-2-oxoethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
The InChIKey is FLRGNXKHDKMFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-20(2,3)23-17(26)13-21-16(25)11-5-4-8-12-24-18(27)14-9-6-7-10-15(14)22-19(24)28/h6-7,9-10H,4-5,8,11-13H2,1-3H3,(H,21,25)(H,22,28)(H,23,26).
What are the key properties of N-[2-(tert-butylamino)-2-oxoethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
N-[2-(tert-butylamino)-2-oxoethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide has a molecular weight of 404.54 g/mol, XLogP of 2.65, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-2-oxoethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide is sourced from PubChem (CID 24550344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).