3-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(1,3-benzothiazol-2-yl)benzamide

C31H32N8O2S — CID 151683254

IUPAC3-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(1,3-benzothiazol-2-yl)benzamide
SMILESCN(C)C/C=C/C(=O)N1CCCC[C@H]1c1nc(-c2cccc(C(=O)Nc3nc4ccccc4s3)c2)c2c(N)nccn12
InChIInChI=1S/C31H32N8O2S/c1-37(2)16-8-14-25(40)38-17-6-5-12-23(38)29-35-26(27-28(32)33-15-18-39(27)29)20-9-7-10-21(19-20)30(41)36-31-34-22-11-3-4-13-24(22)42-31/h3-4,7-11,13-15,18-19,23H,5-6,12,16-17H2,1-2H3,(H2,32,33)(H,34,36,41)/b14-8+/t23-/m0/s1
InChIKeyRAZHPTPTESFUEK-QSUDNNBSSA-N
MW580.72 g/mol
LogP5.01
Rot. Bonds7

About 3-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(1,3-benzothiazol-2-yl)benzamide

3-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(1,3-benzothiazol-2-yl)benzamide (PubChem CID 151683254) has the molecular formula C31H32N8O2S and a molecular weight of 580.72 g/mol. Its IUPAC name is 3-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(1,3-benzothiazol-2-yl)benzamide
PubChem CID151683254
Molecular FormulaC31H32N8O2S
Molecular Weight580.72 g/mol
Exact Mass580.24
IUPAC Name3-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(1,3-benzothiazol-2-yl)benzamide
SMILESCN(C)C/C=C/C(=O)N1CCCC[C@H]1c1nc(-c2cccc(C(=O)Nc3nc4ccccc4s3)c2)c2c(N)nccn12
InChIInChI=1S/C31H32N8O2S/c1-37(2)16-8-14-25(40)38-17-6-5-12-23(38)29-35-26(27-28(32)33-15-18-39(27)29)20-9-7-10-21(19-20)30(41)36-31-34-22-11-3-4-13-24(22)42-31/h3-4,7-11,13-15,18-19,23H,5-6,12,16-17H2,1-2H3,(H2,32,33)(H,34,36,41)/b14-8+/t23-/m0/s1
InChIKeyRAZHPTPTESFUEK-QSUDNNBSSA-N
XLogP5.01
TPSA121.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.72
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 3-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(1,3-benzothiazol-2-yl)benzamide (CID 151683254) is 3-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 3-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 3-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(1,3-benzothiazol-2-yl)benzamide is CN(C)C/C=C/C(=O)N1CCCC[C@H]1c1nc(-c2cccc(C(=O)Nc3nc4ccccc4s3)c2)c2c(N)nccn12.
What is the InChIKey of 3-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(1,3-benzothiazol-2-yl)benzamide?
The InChIKey is RAZHPTPTESFUEK-QSUDNNBSSA-N. The full InChI is InChI=1S/C31H32N8O2S/c1-37(2)16-8-14-25(40)38-17-6-5-12-23(38)29-35-26(27-28(32)33-15-18-39(27)29)20-9-7-10-21(19-20)30(41)36-31-34-22-11-3-4-13-24(22)42-31/h3-4,7-11,13-15,18-19,23H,5-6,12,16-17H2,1-2H3,(H2,32,33)(H,34,36,41)/b14-8+/t23-/m0/s1.
What are the key properties of 3-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(1,3-benzothiazol-2-yl)benzamide?
3-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(1,3-benzothiazol-2-yl)benzamide has a molecular weight of 580.72 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 151683254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).