N-[(3Z)-3-[[2-[bis(3-methylbutyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]-N-methylbenzamide

C33H43N5O3S — CID 118582094

About N-[(3Z)-3-[[2-[bis(3-methylbutyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]-N-methylbenzamide

N-[(3Z)-3-[[2-[bis(3-methylbutyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]-N-methylbenzamide (PubChem CID 118582094) has the molecular formula C33H43N5O3S and a molecular weight of 589.81 g/mol. Its IUPAC name is N-[(3Z)-3-[[2-[bis(3-methylbutyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[(3Z)-3-[[2-[bis(3-methylbutyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]-N-methylbenzamide
• PubChem CID: 118582094
• Molecular Formula: C33H43N5O3S
• Molecular Weight: 589.81 g/mol
• Exact Mass: 589.31
• IUPAC Name: N-[(3Z)-3-[[2-[bis(3-methylbutyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]-N-methylbenzamide
• SMILES: CC1=C(C#N)C(=O)N(N(C)C(=O)c2ccccc2)C(=O)/C1=C\c1sc(N(CCC(C)C)CCC(C)C)nc1C(C)(C)C
• InChI: InChI=1S/C33H43N5O3S/c1-21(2)15-17-37(18-16-22(3)4)32-35-28(33(6,7)8)27(42-32)19-25-23(5)26(20-34)31(41)38(30(25)40)36(9)29(39)24-13-11-10-12-14-24/h10-14,19,21-22H,15-18H2,1-9H3/b25-19-
• InChIKey: WBAIHYSVYPHUHQ-PLRJNAJWSA-N
• XLogP: 6.62
• TPSA: 97.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.81
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-[[2-[bis(3-methylbutyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]-N-methylbenzamide?

The IUPAC name of N-[(3Z)-3-[[2-[bis(3-methylbutyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]-N-methylbenzamide (CID 118582094) is N-[(3Z)-3-[[2-[bis(3-methylbutyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]-N-methylbenzamide.

What is the SMILES notation for N-[(3Z)-3-[[2-[bis(3-methylbutyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]-N-methylbenzamide?

The canonical SMILES for N-[(3Z)-3-[[2-[bis(3-methylbutyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]-N-methylbenzamide is CC1=C(C#N)C(=O)N(N(C)C(=O)c2ccccc2)C(=O)/C1=C\c1sc(N(CCC(C)C)CCC(C)C)nc1C(C)(C)C.

What is the InChIKey of N-[(3Z)-3-[[2-[bis(3-methylbutyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]-N-methylbenzamide?

The InChIKey is WBAIHYSVYPHUHQ-PLRJNAJWSA-N. The full InChI is InChI=1S/C33H43N5O3S/c1-21(2)15-17-37(18-16-22(3)4)32-35-28(33(6,7)8)27(42-32)19-25-23(5)26(20-34)31(41)38(30(25)40)36(9)29(39)24-13-11-10-12-14-24/h10-14,19,21-22H,15-18H2,1-9H3/b25-19-.

What are the key properties of N-[(3Z)-3-[[2-[bis(3-methylbutyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]-N-methylbenzamide?

N-[(3Z)-3-[[2-[bis(3-methylbutyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]-N-methylbenzamide has a molecular weight of 589.81 g/mol, XLogP of 6.62, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3Z)-3-[[2-[bis(3-methylbutyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]-N-methylbenzamide is sourced from PubChem (CID 118582094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).