N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine

C24H28N4O4S — CID 45237200

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine
SMILESCc1nc(N2CCC(NCC3COc4ccccc4O3)CC2)nc2cc(S(C)(=O)=O)ccc12
InChIInChI=1S/C24H28N4O4S/c1-16-20-8-7-19(33(2,29)30)13-21(20)27-24(26-16)28-11-9-17(10-12-28)25-14-18-15-31-22-5-3-4-6-23(22)32-18/h3-8,13,17-18,25H,9-12,14-15H2,1-2H3
InChIKeyTYSBOPAKJUITSV-UHFFFAOYSA-N
MW468.58 g/mol
LogP2.74
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine (PubChem CID 45237200) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine
PubChem CID45237200
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine
SMILESCc1nc(N2CCC(NCC3COc4ccccc4O3)CC2)nc2cc(S(C)(=O)=O)ccc12
InChIInChI=1S/C24H28N4O4S/c1-16-20-8-7-19(33(2,29)30)13-21(20)27-24(26-16)28-11-9-17(10-12-28)25-14-18-15-31-22-5-3-4-6-23(22)32-18/h3-8,13,17-18,25H,9-12,14-15H2,1-2H3
InChIKeyTYSBOPAKJUITSV-UHFFFAOYSA-N
XLogP2.74
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 124808633
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 45198595
(3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 124808634
(2S)-N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)pyrrolidine-2-carboxamide
CID 124756104
1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(2-naphthalen-2-ylethyl)piperidin-4-amine
CID 42455266
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine
CID 42214131
(4R)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)azepan-4-amine
CID 124811638
2-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-methyl-7-methylsulfonylquinazoline
CID 56720986
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide
CID 28811940
N-butyl-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide
CID 42452627
N-methyl-1-[(3S)-6-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 66900146
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(5-propylpyrimidin-4-yl)piperidin-4-amine
CID 97276902

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine (CID 45237200) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine is Cc1nc(N2CCC(NCC3COc4ccccc4O3)CC2)nc2cc(S(C)(=O)=O)ccc12.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine?
The InChIKey is TYSBOPAKJUITSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-16-20-8-7-19(33(2,29)30)13-21(20)27-24(26-16)28-11-9-17(10-12-28)25-14-18-15-31-22-5-3-4-6-23(22)32-18/h3-8,13,17-18,25H,9-12,14-15H2,1-2H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine has a molecular weight of 468.58 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine is sourced from PubChem (CID 45237200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).