4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfanylamino]-N-[(2S)-1-(1-methylcyclopentyl)-3-oxobutan-2-yl]benzamide;(4S,5S)-5-ethyl-4-methyloxolan-3-one

C29H41N3O4S2 — CID 143243453

About 4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfanylamino]-N-[(2S)-1-(1-methylcyclopentyl)-3-oxobutan-2-yl]benzamide;(4S,5S)-5-ethyl-4-methyloxolan-3-one

4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfanylamino]-N-[(2S)-1-(1-methylcyclopentyl)-3-oxobutan-2-yl]benzamide;(4S,5S)-5-ethyl-4-methyloxolan-3-one (PubChem CID 143243453) has the molecular formula C29H41N3O4S2 and a molecular weight of 559.80 g/mol. Its IUPAC name is 4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfanylamino]-N-[(2S)-1-(1-methylcyclopentyl)-3-oxobutan-2-yl]benzamide;(4S,5S)-5-ethyl-4-methyloxolan-3-one.

Molecular Properties

• Compound Name: 4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfanylamino]-N-[(2S)-1-(1-methylcyclopentyl)-3-oxobutan-2-yl]benzamide;(4S,5S)-5-ethyl-4-methyloxolan-3-one
• PubChem CID: 143243453
• Molecular Formula: C29H41N3O4S2
• Molecular Weight: 559.80 g/mol
• Exact Mass: 559.25
• IUPAC Name: 4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfanylamino]-N-[(2S)-1-(1-methylcyclopentyl)-3-oxobutan-2-yl]benzamide;(4S,5S)-5-ethyl-4-methyloxolan-3-one
• SMILES: CC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NSc2sc(C)nc2C)cc1.CC[C@@H]1OCC(=O)[C@H]1C
• InChI: InChI=1S/C22H29N3O2S2.C7H12O2/c1-14-21(28-16(3)23-14)29-25-18-9-7-17(8-10-18)20(27)24-19(15(2)26)13-22(4)11-5-6-12-22;1-3-7-5(2)6(8)4-9-7/h7-10,19,25H,5-6,11-13H2,1-4H3,(H,24,27);5,7H,3-4H2,1-2H3/t19-;5-,7+/m01/s1
• InChIKey: TYQOGZSXMYNRPA-QGNFPVFWSA-N
• XLogP: 6.54
• TPSA: 97.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.80
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfanylamino]-N-[(2S)-1-(1-methylcyclopentyl)-3-oxobutan-2-yl]benzamide;(4S,5S)-5-ethyl-4-methyloxolan-3-one?

The IUPAC name of 4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfanylamino]-N-[(2S)-1-(1-methylcyclopentyl)-3-oxobutan-2-yl]benzamide;(4S,5S)-5-ethyl-4-methyloxolan-3-one (CID 143243453) is 4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfanylamino]-N-[(2S)-1-(1-methylcyclopentyl)-3-oxobutan-2-yl]benzamide;(4S,5S)-5-ethyl-4-methyloxolan-3-one.

What is the SMILES notation for 4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfanylamino]-N-[(2S)-1-(1-methylcyclopentyl)-3-oxobutan-2-yl]benzamide;(4S,5S)-5-ethyl-4-methyloxolan-3-one?

The canonical SMILES for 4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfanylamino]-N-[(2S)-1-(1-methylcyclopentyl)-3-oxobutan-2-yl]benzamide;(4S,5S)-5-ethyl-4-methyloxolan-3-one is CC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NSc2sc(C)nc2C)cc1.CC[C@@H]1OCC(=O)[C@H]1C.

What is the InChIKey of 4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfanylamino]-N-[(2S)-1-(1-methylcyclopentyl)-3-oxobutan-2-yl]benzamide;(4S,5S)-5-ethyl-4-methyloxolan-3-one?

The InChIKey is TYQOGZSXMYNRPA-QGNFPVFWSA-N. The full InChI is InChI=1S/C22H29N3O2S2.C7H12O2/c1-14-21(28-16(3)23-14)29-25-18-9-7-17(8-10-18)20(27)24-19(15(2)26)13-22(4)11-5-6-12-22;1-3-7-5(2)6(8)4-9-7/h7-10,19,25H,5-6,11-13H2,1-4H3,(H,24,27);5,7H,3-4H2,1-2H3/t19-;5-,7+/m01/s1.

What are the key properties of 4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfanylamino]-N-[(2S)-1-(1-methylcyclopentyl)-3-oxobutan-2-yl]benzamide;(4S,5S)-5-ethyl-4-methyloxolan-3-one?

4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfanylamino]-N-[(2S)-1-(1-methylcyclopentyl)-3-oxobutan-2-yl]benzamide;(4S,5S)-5-ethyl-4-methyloxolan-3-one has a molecular weight of 559.80 g/mol, XLogP of 6.54, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfanylamino]-N-[(2S)-1-(1-methylcyclopentyl)-3-oxobutan-2-yl]benzamide;(4S,5S)-5-ethyl-4-methyloxolan-3-one is sourced from PubChem (CID 143243453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).