dimethyl-[3-[2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]azanium

C21H31N4O2S+ — CID 9374163

IUPACdimethyl-[3-[2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]azanium
SMILESC[C@@H]1CCCCN1C(=O)CSc1nc2ccccc2c(=O)n1CCC[NH+](C)C
InChIInChI=1S/C21H30N4O2S/c1-16-9-6-7-13-24(16)19(26)15-28-21-22-18-11-5-4-10-17(18)20(27)25(21)14-8-12-23(2)3/h4-5,10-11,16H,6-9,12-15H2,1-3H3/p+1/t16-/m1/s1
InChIKeyUFVYVETVBPQSKI-MRXNPFEDSA-O
MW403.57 g/mol
LogP1.42
Rot. Bonds7

About dimethyl-[3-[2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]azanium

dimethyl-[3-[2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]azanium (PubChem CID 9374163) has the molecular formula C21H31N4O2S+ and a molecular weight of 403.57 g/mol. Its IUPAC name is dimethyl-[3-[2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]azanium.

Molecular Properties

Compound Namedimethyl-[3-[2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]azanium
PubChem CID9374163
Molecular FormulaC21H31N4O2S+
Molecular Weight403.57 g/mol
Exact Mass403.22
IUPAC Namedimethyl-[3-[2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]azanium
SMILESC[C@@H]1CCCCN1C(=O)CSc1nc2ccccc2c(=O)n1CCC[NH+](C)C
InChIInChI=1S/C21H30N4O2S/c1-16-9-6-7-13-24(16)19(26)15-28-21-22-18-11-5-4-10-17(18)20(27)25(21)14-8-12-23(2)3/h4-5,10-11,16H,6-9,12-15H2,1-3H3/p+1/t16-/m1/s1
InChIKeyUFVYVETVBPQSKI-MRXNPFEDSA-O
XLogP1.42
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze dimethyl-[3-[2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]azanium 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

2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 2610925
3-[(4-chlorophenyl)methyl]-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 41101899
3-(4-methylphenyl)-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 2085188
7-chloro-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-propylquinazolin-4-one
CID 7738120
2-(1-benzylbenzimidazol-2-yl)sulfanyl-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 1470368
2-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-[3-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one
CID 99669402
3-(3-hydroxypropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 18083124
dimethyl-[3-[4-oxo-2-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]sulfanylquinazolin-3-yl]propyl]azanium
CID 9374241
2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-phenylpyrido[2,3-d]pyrimidin-4-one
CID 17441672
3-(3-methoxypropyl)-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 7116539
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-propylquinazolin-4-one
CID 46925066
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3-propylquinazolin-4-one
CID 46925071

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-[2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]azanium?
The IUPAC name of dimethyl-[3-[2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]azanium (CID 9374163) is dimethyl-[3-[2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]azanium.
What is the SMILES notation for dimethyl-[3-[2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]azanium?
The canonical SMILES for dimethyl-[3-[2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]azanium is C[C@@H]1CCCCN1C(=O)CSc1nc2ccccc2c(=O)n1CCC[NH+](C)C.
What is the InChIKey of dimethyl-[3-[2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]azanium?
The InChIKey is UFVYVETVBPQSKI-MRXNPFEDSA-O. The full InChI is InChI=1S/C21H30N4O2S/c1-16-9-6-7-13-24(16)19(26)15-28-21-22-18-11-5-4-10-17(18)20(27)25(21)14-8-12-23(2)3/h4-5,10-11,16H,6-9,12-15H2,1-3H3/p+1/t16-/m1/s1.
What are the key properties of dimethyl-[3-[2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]azanium?
dimethyl-[3-[2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]azanium has a molecular weight of 403.57 g/mol, XLogP of 1.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-[2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]azanium is sourced from PubChem (CID 9374163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).