N-(3-hydroxy-2,2-dimethylpropyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide

C21H30N4O4S — CID 45170878

IUPACN-(3-hydroxy-2,2-dimethylpropyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
SMILESCc1nc(N2CCCC(C(=O)NCC(C)(C)CO)C2)nc2cc(S(C)(=O)=O)ccc12
InChIInChI=1S/C21H30N4O4S/c1-14-17-8-7-16(30(4,28)29)10-18(17)24-20(23-14)25-9-5-6-15(11-25)19(27)22-12-21(2,3)13-26/h7-8,10,15,26H,5-6,9,11-13H2,1-4H3,(H,22,27)
InChIKeyZAKCXTYQGPFMHE-UHFFFAOYSA-N
MW434.56 g/mol
LogP1.69
Rot. Bonds6

About N-(3-hydroxy-2,2-dimethylpropyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide

N-(3-hydroxy-2,2-dimethylpropyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide (PubChem CID 45170878) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is N-(3-hydroxy-2,2-dimethylpropyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxy-2,2-dimethylpropyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
PubChem CID45170878
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC NameN-(3-hydroxy-2,2-dimethylpropyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
SMILESCc1nc(N2CCCC(C(=O)NCC(C)(C)CO)C2)nc2cc(S(C)(=O)=O)ccc12
InChIInChI=1S/C21H30N4O4S/c1-14-17-8-7-16(30(4,28)29)10-18(17)24-20(23-14)25-9-5-6-15(11-25)19(27)22-12-21(2,3)13-26/h7-8,10,15,26H,5-6,9,11-13H2,1-4H3,(H,22,27)
InChIKeyZAKCXTYQGPFMHE-UHFFFAOYSA-N
XLogP1.69
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(cyclohexylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 45179400
N-cyclopropyl-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 118754402
(3S)-N-[(3,5-dimethoxyphenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 42369759
(3R)-1-(4,7-dimethylquinazolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 42368186
N-[2-(3-fluorophenyl)ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 45171020
(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
N-butyl-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide
CID 42452627
(3S)-N-(cyclopropylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-propylpiperidine-3-carboxamide
CID 42211653
1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(oxolan-2-ylmethyl)-N-propylpiperidine-3-carboxamide
CID 45216484
methyl 1-[1-(4-methyl-7-methylsulfonylquinazolin-2-yl)azepan-4-yl]piperidine-4-carboxylate
CID 45199669

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-2,2-dimethylpropyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide?
The IUPAC name of N-(3-hydroxy-2,2-dimethylpropyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide (CID 45170878) is N-(3-hydroxy-2,2-dimethylpropyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-(3-hydroxy-2,2-dimethylpropyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide?
The canonical SMILES for N-(3-hydroxy-2,2-dimethylpropyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide is Cc1nc(N2CCCC(C(=O)NCC(C)(C)CO)C2)nc2cc(S(C)(=O)=O)ccc12.
What is the InChIKey of N-(3-hydroxy-2,2-dimethylpropyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide?
The InChIKey is ZAKCXTYQGPFMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-14-17-8-7-16(30(4,28)29)10-18(17)24-20(23-14)25-9-5-6-15(11-25)19(27)22-12-21(2,3)13-26/h7-8,10,15,26H,5-6,9,11-13H2,1-4H3,(H,22,27).
What are the key properties of N-(3-hydroxy-2,2-dimethylpropyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide?
N-(3-hydroxy-2,2-dimethylpropyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide has a molecular weight of 434.56 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-2,2-dimethylpropyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 45170878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).