(2S)-3-methyl-2-[[2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]butanamide

C22H28N6O3S2 — CID 58808962

IUPAC(2S)-3-methyl-2-[[2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]butanamide
SMILESCC(C)[C@H](Nc1nc(CN2CCN(S(=O)(=O)c3cccs3)CC2)nc2ccccc12)C(N)=O
InChIInChI=1S/C22H28N6O3S2/c1-15(2)20(21(23)29)26-22-16-6-3-4-7-17(16)24-18(25-22)14-27-9-11-28(12-10-27)33(30,31)19-8-5-13-32-19/h3-8,13,15,20H,9-12,14H2,1-2H3,(H2,23,29)(H,24,25,26)/t20-/m0/s1
InChIKeyWZNYPXRFNSCBLF-FQEVSTJZSA-N
MW488.64 g/mol
LogP2.12
Rot. Bonds8

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

(2S)-3-methyl-2-[[2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]butanamide (PubChem CID 58808962) has the molecular formula C22H28N6O3S2 and a molecular weight of 488.64 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]butanamide.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]butanamide
PubChem CID58808962
Molecular FormulaC22H28N6O3S2
Molecular Weight488.64 g/mol
Exact Mass488.17
IUPAC Name(2S)-3-methyl-2-[[2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]butanamide
SMILESCC(C)[C@H](Nc1nc(CN2CCN(S(=O)(=O)c3cccs3)CC2)nc2ccccc12)C(N)=O
InChIInChI=1S/C22H28N6O3S2/c1-15(2)20(21(23)29)26-22-16-6-3-4-7-17(16)24-18(25-22)14-27-9-11-28(12-10-27)33(30,31)19-8-5-13-32-19/h3-8,13,15,20H,9-12,14H2,1-2H3,(H2,23,29)(H,24,25,26)/t20-/m0/s1
InChIKeyWZNYPXRFNSCBLF-FQEVSTJZSA-N
XLogP2.12
TPSA121.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]butanamide?
The IUPAC name of (2S)-3-methyl-2-[[2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]butanamide (CID 58808962) is (2S)-3-methyl-2-[[2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]butanamide.
What is the SMILES notation for (2S)-3-methyl-2-[[2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]butanamide?
The canonical SMILES for (2S)-3-methyl-2-[[2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]butanamide is CC(C)[C@H](Nc1nc(CN2CCN(S(=O)(=O)c3cccs3)CC2)nc2ccccc12)C(N)=O.
What is the InChIKey of (2S)-3-methyl-2-[[2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]butanamide?
The InChIKey is WZNYPXRFNSCBLF-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28N6O3S2/c1-15(2)20(21(23)29)26-22-16-6-3-4-7-17(16)24-18(25-22)14-27-9-11-28(12-10-27)33(30,31)19-8-5-13-32-19/h3-8,13,15,20H,9-12,14H2,1-2H3,(H2,23,29)(H,24,25,26)/t20-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]butanamide?
(2S)-3-methyl-2-[[2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]butanamide has a molecular weight of 488.64 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]butanamide is sourced from PubChem (CID 58808962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).