(3R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide

C25H28N4O5S — CID 124808633

IUPAC(3R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
SMILESCc1nc(N2CCC[C@@H](C(=O)NC[C@H]3COc4ccccc4O3)C2)nc2cc(S(C)(=O)=O)ccc12
InChIInChI=1S/C25H28N4O5S/c1-16-20-10-9-19(35(2,31)32)12-21(20)28-25(27-16)29-11-5-6-17(14-29)24(30)26-13-18-15-33-22-7-3-4-8-23(22)34-18/h3-4,7-10,12,17-18H,5-6,11,13-15H2,1-2H3,(H,26,30)/t17-,18+/m1/s1
InChIKeyJDNYTTORGJKXFT-MSOLQXFVSA-N
MW496.59 g/mol
LogP2.51
Rot. Bonds5

About (3R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide

(3R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide (PubChem CID 124808633) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is (3R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
PubChem CID124808633
Molecular FormulaC25H28N4O5S
Molecular Weight496.59 g/mol
Exact Mass496.18
IUPAC Name(3R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
SMILESCc1nc(N2CCC[C@@H](C(=O)NC[C@H]3COc4ccccc4O3)C2)nc2cc(S(C)(=O)=O)ccc12
InChIInChI=1S/C25H28N4O5S/c1-16-20-10-9-19(35(2,31)32)12-21(20)28-25(27-16)29-11-5-6-17(14-29)24(30)26-13-18-15-33-22-7-3-4-8-23(22)34-18/h3-4,7-10,12,17-18H,5-6,11,13-15H2,1-2H3,(H,26,30)/t17-,18+/m1/s1
InChIKeyJDNYTTORGJKXFT-MSOLQXFVSA-N
XLogP2.51
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
N-(cyclohexylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 45179400
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine
CID 45237200
(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
N-cyclopropyl-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 118754402
N-(3-hydroxy-2,2-dimethylpropyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 45170878
(3S)-N-[(3,5-dimethoxyphenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 42369759
N-[2-(3-fluorophenyl)ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 45171020
(3R)-1-(benzenesulfonyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide
CID 38835309
(3S)-1-(4-chlorophenyl)sulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide
CID 51708846
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 133250892

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide (CID 124808633) is (3R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide is Cc1nc(N2CCC[C@@H](C(=O)NC[C@H]3COc4ccccc4O3)C2)nc2cc(S(C)(=O)=O)ccc12.
What is the InChIKey of (3R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide?
The InChIKey is JDNYTTORGJKXFT-MSOLQXFVSA-N. The full InChI is InChI=1S/C25H28N4O5S/c1-16-20-10-9-19(35(2,31)32)12-21(20)28-25(27-16)29-11-5-6-17(14-29)24(30)26-13-18-15-33-22-7-3-4-8-23(22)34-18/h3-4,7-10,12,17-18H,5-6,11,13-15H2,1-2H3,(H,26,30)/t17-,18+/m1/s1.
What are the key properties of (3R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide?
(3R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide has a molecular weight of 496.59 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 124808633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).