methyl (2S)-3-methyl-2-[[2-[[4-(thian-4-yl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate

C24H35N5O2S — CID 58809127

IUPACmethyl (2S)-3-methyl-2-[[2-[[4-(thian-4-yl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
SMILESCOC(=O)[C@@H](Nc1nc(CN2CCN(C3CCSCC3)CC2)nc2ccccc12)C(C)C
InChIInChI=1S/C24H35N5O2S/c1-17(2)22(24(30)31-3)27-23-19-6-4-5-7-20(19)25-21(26-23)16-28-10-12-29(13-11-28)18-8-14-32-15-9-18/h4-7,17-18,22H,8-16H2,1-3H3,(H,25,26,27)/t22-/m0/s1
InChIKeyJPDMVNTZUMYGBR-QFIPXVFZSA-N
MW457.64 g/mol
LogP3.25
Rot. Bonds7

About methyl (2S)-3-methyl-2-[[2-[[4-(thian-4-yl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate

methyl (2S)-3-methyl-2-[[2-[[4-(thian-4-yl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate (PubChem CID 58809127) has the molecular formula C24H35N5O2S and a molecular weight of 457.64 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[2-[[4-(thian-4-yl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[2-[[4-(thian-4-yl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
PubChem CID58809127
Molecular FormulaC24H35N5O2S
Molecular Weight457.64 g/mol
Exact Mass457.25
IUPAC Namemethyl (2S)-3-methyl-2-[[2-[[4-(thian-4-yl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
SMILESCOC(=O)[C@@H](Nc1nc(CN2CCN(C3CCSCC3)CC2)nc2ccccc12)C(C)C
InChIInChI=1S/C24H35N5O2S/c1-17(2)22(24(30)31-3)27-23-19-6-4-5-7-20(19)25-21(26-23)16-28-10-12-29(13-11-28)18-8-14-32-15-9-18/h4-7,17-18,22H,8-16H2,1-3H3,(H,25,26,27)/t22-/m0/s1
InChIKeyJPDMVNTZUMYGBR-QFIPXVFZSA-N
XLogP3.25
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-3-methyl-2-[[2-[[4-(thian-4-yl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-2-[[2-[(4-cyclopentylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809097
methyl (2S)-3-methyl-2-[[2-[[4-(3-methylcyclohexyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
CID 58808843
methyl (2S)-3-methyl-2-[[2-[[4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
CID 58809371
methyl (2S)-2-[[2-[[4-(3,3-dimethylbutyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809267
methyl (2S)-3-methyl-2-[[2-[[4-(3-phenylpropyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
CID 58808957
methyl (2S)-3-methyl-2-[[2-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
CID 90978264
methyl (2S)-2-[[2-[[4-[[2-(3-methoxy-3-oxopropyl)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809190
methyl (2S)-3-methyl-2-[[2-[[4-[[(1R)-1-phenylethyl]carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
CID 58809131
methyl (2S)-3-methyl-2-[[2-[[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
CID 58809285
methyl (2S)-2-[[2-[[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809385
methyl (2S)-2-[[2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809739
methyl (2S)-2-[[2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809167

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[2-[[4-(thian-4-yl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[2-[[4-(thian-4-yl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate (CID 58809127) is methyl (2S)-3-methyl-2-[[2-[[4-(thian-4-yl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[2-[[4-(thian-4-yl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[2-[[4-(thian-4-yl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate is COC(=O)[C@@H](Nc1nc(CN2CCN(C3CCSCC3)CC2)nc2ccccc12)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[2-[[4-(thian-4-yl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?
The InChIKey is JPDMVNTZUMYGBR-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H35N5O2S/c1-17(2)22(24(30)31-3)27-23-19-6-4-5-7-20(19)25-21(26-23)16-28-10-12-29(13-11-28)18-8-14-32-15-9-18/h4-7,17-18,22H,8-16H2,1-3H3,(H,25,26,27)/t22-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[2-[[4-(thian-4-yl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?
methyl (2S)-3-methyl-2-[[2-[[4-(thian-4-yl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate has a molecular weight of 457.64 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[2-[[4-(thian-4-yl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate is sourced from PubChem (CID 58809127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).