2,2-dimethylpropane;(E)-N-[3-methoxy-1-[[4-(2-methyl-1-oxoisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-2-[(Z)-prop-1-enyl]pent-2-enamide

C30H40N4O4S — CID 154667660

About 2,2-dimethylpropane;(E)-N-[3-methoxy-1-[[4-(2-methyl-1-oxoisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-2-[(Z)-prop-1-enyl]pent-2-enamide

2,2-dimethylpropane;(E)-N-[3-methoxy-1-[[4-(2-methyl-1-oxoisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-2-[(Z)-prop-1-enyl]pent-2-enamide (PubChem CID 154667660) has the molecular formula C30H40N4O4S and a molecular weight of 552.74 g/mol. Its IUPAC name is 2,2-dimethylpropane;(E)-N-[3-methoxy-1-[[4-(2-methyl-1-oxoisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-2-[(Z)-prop-1-enyl]pent-2-enamide.

Molecular Properties

• Compound Name: 2,2-dimethylpropane;(E)-N-[3-methoxy-1-[[4-(2-methyl-1-oxoisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-2-[(Z)-prop-1-enyl]pent-2-enamide
• PubChem CID: 154667660
• Molecular Formula: C30H40N4O4S
• Molecular Weight: 552.74 g/mol
• Exact Mass: 552.28
• IUPAC Name: 2,2-dimethylpropane;(E)-N-[3-methoxy-1-[[4-(2-methyl-1-oxoisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-2-[(Z)-prop-1-enyl]pent-2-enamide
• SMILES: C/C=C\C(=C/CC)C(=O)NC(COC)C(=O)Nc1nc(-c2ccc3c(=O)n(C)ccc3c2)cs1.CC(C)(C)C
• InChI: InChI=1S/C25H28N4O4S.C5H12/c1-5-7-16(8-6-2)22(30)26-20(14-33-4)23(31)28-25-27-21(15-34-25)18-9-10-19-17(13-18)11-12-29(3)24(19)32;1-5(2,3)4/h5,7-13,15,20H,6,14H2,1-4H3,(H,26,30)(H,27,28,31);1-4H3/b7-5-,16-8+
• InChIKey: OLDBQGGHUPBHFN-CUJSXMHLSA-N
• XLogP: 5.70
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.74
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane;(E)-N-[3-methoxy-1-[[4-(2-methyl-1-oxoisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-2-[(Z)-prop-1-enyl]pent-2-enamide?

The IUPAC name of 2,2-dimethylpropane;(E)-N-[3-methoxy-1-[[4-(2-methyl-1-oxoisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-2-[(Z)-prop-1-enyl]pent-2-enamide (CID 154667660) is 2,2-dimethylpropane;(E)-N-[3-methoxy-1-[[4-(2-methyl-1-oxoisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-2-[(Z)-prop-1-enyl]pent-2-enamide.

What is the SMILES notation for 2,2-dimethylpropane;(E)-N-[3-methoxy-1-[[4-(2-methyl-1-oxoisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-2-[(Z)-prop-1-enyl]pent-2-enamide?

The canonical SMILES for 2,2-dimethylpropane;(E)-N-[3-methoxy-1-[[4-(2-methyl-1-oxoisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-2-[(Z)-prop-1-enyl]pent-2-enamide is C/C=C\C(=C/CC)C(=O)NC(COC)C(=O)Nc1nc(-c2ccc3c(=O)n(C)ccc3c2)cs1.CC(C)(C)C.

What is the InChIKey of 2,2-dimethylpropane;(E)-N-[3-methoxy-1-[[4-(2-methyl-1-oxoisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-2-[(Z)-prop-1-enyl]pent-2-enamide?

The InChIKey is OLDBQGGHUPBHFN-CUJSXMHLSA-N. The full InChI is InChI=1S/C25H28N4O4S.C5H12/c1-5-7-16(8-6-2)22(30)26-20(14-33-4)23(31)28-25-27-21(15-34-25)18-9-10-19-17(13-18)11-12-29(3)24(19)32;1-5(2,3)4/h5,7-13,15,20H,6,14H2,1-4H3,(H,26,30)(H,27,28,31);1-4H3/b7-5-,16-8+;.

What are the key properties of 2,2-dimethylpropane;(E)-N-[3-methoxy-1-[[4-(2-methyl-1-oxoisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-2-[(Z)-prop-1-enyl]pent-2-enamide?

2,2-dimethylpropane;(E)-N-[3-methoxy-1-[[4-(2-methyl-1-oxoisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-2-[(Z)-prop-1-enyl]pent-2-enamide has a molecular weight of 552.74 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropane;(E)-N-[3-methoxy-1-[[4-(2-methyl-1-oxoisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-2-[(Z)-prop-1-enyl]pent-2-enamide is sourced from PubChem (CID 154667660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).