(2S)-3-methyl-2-[[2-[[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide

C26H34N6OS — CID 58809182

IUPAC(2S)-3-methyl-2-[[2-[[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
SMILESCSc1ccccc1CN1CCN(Cc2nc(N[C@H](C(N)=O)C(C)C)c3ccccc3n2)CC1
InChIInChI=1S/C26H34N6OS/c1-18(2)24(25(27)33)30-26-20-9-5-6-10-21(20)28-23(29-26)17-32-14-12-31(13-15-32)16-19-8-4-7-11-22(19)34-3/h4-11,18,24H,12-17H2,1-3H3,(H2,27,33)(H,28,29,30)/t24-/m0/s1
InChIKeyZWNRNTCBDAYLCD-DEOSSOPVSA-N
MW478.67 g/mol
LogP3.59
Rot. Bonds9

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

(2S)-3-methyl-2-[[2-[[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide (PubChem CID 58809182) has the molecular formula C26H34N6OS and a molecular weight of 478.67 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[2-[[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[2-[[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
PubChem CID58809182
Molecular FormulaC26H34N6OS
Molecular Weight478.67 g/mol
Exact Mass478.25
IUPAC Name(2S)-3-methyl-2-[[2-[[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
SMILESCSc1ccccc1CN1CCN(Cc2nc(N[C@H](C(N)=O)C(C)C)c3ccccc3n2)CC1
InChIInChI=1S/C26H34N6OS/c1-18(2)24(25(27)33)30-26-20-9-5-6-10-21(20)28-23(29-26)17-32-14-12-31(13-15-32)16-19-8-4-7-11-22(19)34-3/h4-11,18,24H,12-17H2,1-3H3,(H2,27,33)(H,28,29,30)/t24-/m0/s1
InChIKeyZWNRNTCBDAYLCD-DEOSSOPVSA-N
XLogP3.59
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.67
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

(2S)-2-[[2-[(4-acetylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808976
(2S)-2-[[2-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808862
(2S)-2-[[2-[[4-(1,3-benzodioxol-4-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58809245
(2S)-3-methyl-2-[[2-[[4-(3-phenylbutyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809179
(2S)-2-[[2-[[4-[2-(iodomethyl)benzoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 89381203
(2S)-3-methyl-2-[[2-[[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809488
(2S)-3-methyl-2-[[2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809752
(2S)-2-[[2-[[4-[(4-cyanophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808970
2-[[2-[[4-(2-fluorophenyl)sulfinylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 143397458
(2S)-3-methyl-2-[[2-[[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809687
(2S)-3-methyl-2-[[2-[[4-(2-phenylbenzoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809089
(2S)-3-methyl-2-[[2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58808852

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[2-[[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide?
The IUPAC name of (2S)-3-methyl-2-[[2-[[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide (CID 58809182) is (2S)-3-methyl-2-[[2-[[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide.
What is the SMILES notation for (2S)-3-methyl-2-[[2-[[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide?
The canonical SMILES for (2S)-3-methyl-2-[[2-[[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide is CSc1ccccc1CN1CCN(Cc2nc(N[C@H](C(N)=O)C(C)C)c3ccccc3n2)CC1.
What is the InChIKey of (2S)-3-methyl-2-[[2-[[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide?
The InChIKey is ZWNRNTCBDAYLCD-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H34N6OS/c1-18(2)24(25(27)33)30-26-20-9-5-6-10-21(20)28-23(29-26)17-32-14-12-31(13-15-32)16-19-8-4-7-11-22(19)34-3/h4-11,18,24H,12-17H2,1-3H3,(H2,27,33)(H,28,29,30)/t24-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[2-[[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide?
(2S)-3-methyl-2-[[2-[[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide has a molecular weight of 478.67 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[2-[[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide is sourced from PubChem (CID 58809182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).