3,3-dimethyl-N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]butanamide

C24H26N4O4S2 — CID 18900579

About 3,3-dimethyl-N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]butanamide

3,3-dimethyl-N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]butanamide (PubChem CID 18900579) has the molecular formula C24H26N4O4S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 3,3-dimethyl-N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]butanamide.

Molecular Properties

• Compound Name: 3,3-dimethyl-N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]butanamide
• PubChem CID: 18900579
• Molecular Formula: C24H26N4O4S2
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.14
• IUPAC Name: 3,3-dimethyl-N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]butanamide
• SMILES: CC(Sc1cccc(NC(=O)CC(C)(C)C)c1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
• InChI: InChI=1S/C24H26N4O4S2/c1-15(34-19-10-6-8-17(12-19)25-21(29)13-24(2,3)4)22(30)27-23-26-20(14-33-23)16-7-5-9-18(11-16)28(31)32/h5-12,14-15H,13H2,1-4H3,(H,25,29)(H,26,27,30)
• InChIKey: NWULMJBTZGBOKS-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 114.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]butanamide?

The IUPAC name of 3,3-dimethyl-N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]butanamide (CID 18900579) is 3,3-dimethyl-N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]butanamide.

What is the SMILES notation for 3,3-dimethyl-N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]butanamide?

The canonical SMILES for 3,3-dimethyl-N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]butanamide is CC(Sc1cccc(NC(=O)CC(C)(C)C)c1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1.

What is the InChIKey of 3,3-dimethyl-N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]butanamide?

The InChIKey is NWULMJBTZGBOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S2/c1-15(34-19-10-6-8-17(12-19)25-21(29)13-24(2,3)4)22(30)27-23-26-20(14-33-23)16-7-5-9-18(11-16)28(31)32/h5-12,14-15H,13H2,1-4H3,(H,25,29)(H,26,27,30).

What are the key properties of 3,3-dimethyl-N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]butanamide?

3,3-dimethyl-N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]butanamide has a molecular weight of 498.63 g/mol, XLogP of 6.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]butanamide is sourced from PubChem (CID 18900579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).