(3S)-N-[(3,5-dimethoxyphenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide

C25H30N4O5S — CID 42369759

IUPAC(3S)-N-[(3,5-dimethoxyphenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
SMILESCOc1cc(CNC(=O)[C@H]2CCCN(c3nc(C)c4ccc(S(C)(=O)=O)cc4n3)C2)cc(OC)c1
InChIInChI=1S/C25H30N4O5S/c1-16-22-8-7-21(35(4,31)32)13-23(22)28-25(27-16)29-9-5-6-18(15-29)24(30)26-14-17-10-19(33-2)12-20(11-17)34-3/h7-8,10-13,18H,5-6,9,14-15H2,1-4H3,(H,26,30)/t18-/m0/s1
InChIKeySFEDACICMUPURQ-SFHVURJKSA-N
MW498.61 g/mol
LogP2.89
Rot. Bonds7

About (3S)-N-[(3,5-dimethoxyphenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide

(3S)-N-[(3,5-dimethoxyphenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide (PubChem CID 42369759) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is (3S)-N-[(3,5-dimethoxyphenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3,5-dimethoxyphenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
PubChem CID42369759
Molecular FormulaC25H30N4O5S
Molecular Weight498.61 g/mol
Exact Mass498.19
IUPAC Name(3S)-N-[(3,5-dimethoxyphenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
SMILESCOc1cc(CNC(=O)[C@H]2CCCN(c3nc(C)c4ccc(S(C)(=O)=O)cc4n3)C2)cc(OC)c1
InChIInChI=1S/C25H30N4O5S/c1-16-22-8-7-21(35(4,31)32)13-23(22)28-25(27-16)29-9-5-6-18(15-29)24(30)26-14-17-10-19(33-2)12-20(11-17)34-3/h7-8,10-13,18H,5-6,9,14-15H2,1-4H3,(H,26,30)/t18-/m0/s1
InChIKeySFEDACICMUPURQ-SFHVURJKSA-N
XLogP2.89
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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
N-(3-hydroxy-2,2-dimethylpropyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 45170878
1-(4,7-dimethylquinazolin-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 45172556
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
(3S)-N-[(2,3-dimethoxyphenyl)methyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide
CID 42275679
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
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 (3S)-N-[(3,5-dimethoxyphenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(3,5-dimethoxyphenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide (CID 42369759) is (3S)-N-[(3,5-dimethoxyphenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(3,5-dimethoxyphenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(3,5-dimethoxyphenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide is COc1cc(CNC(=O)[C@H]2CCCN(c3nc(C)c4ccc(S(C)(=O)=O)cc4n3)C2)cc(OC)c1.
What is the InChIKey of (3S)-N-[(3,5-dimethoxyphenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide?
The InChIKey is SFEDACICMUPURQ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-16-22-8-7-21(35(4,31)32)13-23(22)28-25(27-16)29-9-5-6-18(15-29)24(30)26-14-17-10-19(33-2)12-20(11-17)34-3/h7-8,10-13,18H,5-6,9,14-15H2,1-4H3,(H,26,30)/t18-/m0/s1.
What are the key properties of (3S)-N-[(3,5-dimethoxyphenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide?
(3S)-N-[(3,5-dimethoxyphenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide has a molecular weight of 498.61 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3,5-dimethoxyphenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 42369759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).