1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(thiadiazol-5-yl)ethanone

C18H21N7O3S — CID 163674894

IUPAC1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(thiadiazol-5-yl)ethanone
SMILESCOc1cc2nc(N3CCN(C(=O)Cc4cnns4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C18H21N7O3S/c1-27-14-8-12-13(9-15(14)28-2)21-18(22-17(12)19)25-5-3-24(4-6-25)16(26)7-11-10-20-23-29-11/h8-10H,3-7H2,1-2H3,(H2,19,21,22)
InChIKeyJFULDGHGPAUQNQ-UHFFFAOYSA-N
MW415.48 g/mol
LogP0.97
Rot. Bonds5

About 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(thiadiazol-5-yl)ethanone

1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(thiadiazol-5-yl)ethanone (PubChem CID 163674894) has the molecular formula C18H21N7O3S and a molecular weight of 415.48 g/mol. Its IUPAC name is 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(thiadiazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(thiadiazol-5-yl)ethanone
PubChem CID163674894
Molecular FormulaC18H21N7O3S
Molecular Weight415.48 g/mol
Exact Mass415.14
IUPAC Name1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(thiadiazol-5-yl)ethanone
SMILESCOc1cc2nc(N3CCN(C(=O)Cc4cnns4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C18H21N7O3S/c1-27-14-8-12-13(9-15(14)28-2)21-18(22-17(12)19)25-5-3-24(4-6-25)16(26)7-11-10-20-23-29-11/h8-10H,3-7H2,1-2H3,(H2,19,21,22)
InChIKeyJFULDGHGPAUQNQ-UHFFFAOYSA-N
XLogP0.97
TPSA119.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

1,7-bis[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3,3,5,5-tetramethylheptane-1,7-dione
CID 137398803
1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]butan-1-one;hydron;chloride
CID 45108257
CID 163462957
CID 163462957
3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-N-butyl-3-oxopropanamide
CID 19063102
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone;hydrobromide;hydrochloride
CID 140517129
(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]pent-2-en-1-one
CID 12837101
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(5S)-5-methyloxolan-2-yl]methanone
CID 72941989
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methanone;hydrochloride
CID 15942777
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(3-methyl-1,2-oxazol-4-yl)methanone;hydrochloride
CID 21183894
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 21183936
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone
CID 54245050
benzyl N-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-oxopropyl]carbamate;hydrochloride
CID 67630058

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(thiadiazol-5-yl)ethanone?
The IUPAC name of 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(thiadiazol-5-yl)ethanone (CID 163674894) is 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(thiadiazol-5-yl)ethanone.
What is the SMILES notation for 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(thiadiazol-5-yl)ethanone?
The canonical SMILES for 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(thiadiazol-5-yl)ethanone is COc1cc2nc(N3CCN(C(=O)Cc4cnns4)CC3)nc(N)c2cc1OC.
What is the InChIKey of 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(thiadiazol-5-yl)ethanone?
The InChIKey is JFULDGHGPAUQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O3S/c1-27-14-8-12-13(9-15(14)28-2)21-18(22-17(12)19)25-5-3-24(4-6-25)16(26)7-11-10-20-23-29-11/h8-10H,3-7H2,1-2H3,(H2,19,21,22).
What are the key properties of 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(thiadiazol-5-yl)ethanone?
1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(thiadiazol-5-yl)ethanone has a molecular weight of 415.48 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(thiadiazol-5-yl)ethanone is sourced from PubChem (CID 163674894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).