N-[(2S)-1-[[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-4-tert-butylbenzamide

C24H28N4O4S — CID 36540505

About N-[(2S)-1-[[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-4-tert-butylbenzamide

N-[(2S)-1-[[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-4-tert-butylbenzamide (PubChem CID 36540505) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is N-[(2S)-1-[[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-4-tert-butylbenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-4-tert-butylbenzamide
• PubChem CID: 36540505
• Molecular Formula: C24H28N4O4S
• Molecular Weight: 468.58 g/mol
• Exact Mass: 468.18
• IUPAC Name: N-[(2S)-1-[[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-4-tert-butylbenzamide
• SMILES: CC(=O)NCc1ccc(-c2csc(NC(=O)[C@H](C)NC(=O)c3ccc(C(C)(C)C)cc3)n2)o1
• InChI: InChI=1S/C24H28N4O4S/c1-14(26-22(31)16-6-8-17(9-7-16)24(3,4)5)21(30)28-23-27-19(13-33-23)20-11-10-18(32-20)12-25-15(2)29/h6-11,13-14H,12H2,1-5H3,(H,25,29)(H,26,31)(H,27,28,30)/t14-/m0/s1
• InChIKey: NCSINFLAKVYOFM-AWEZNQCLSA-N
• XLogP: 4.09
• TPSA: 113.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.58
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-4-tert-butylbenzamide?

The IUPAC name of N-[(2S)-1-[[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-4-tert-butylbenzamide (CID 36540505) is N-[(2S)-1-[[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-4-tert-butylbenzamide.

What is the SMILES notation for N-[(2S)-1-[[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-4-tert-butylbenzamide?

The canonical SMILES for N-[(2S)-1-[[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-4-tert-butylbenzamide is CC(=O)NCc1ccc(-c2csc(NC(=O)[C@H](C)NC(=O)c3ccc(C(C)(C)C)cc3)n2)o1.

What is the InChIKey of N-[(2S)-1-[[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-4-tert-butylbenzamide?

The InChIKey is NCSINFLAKVYOFM-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-14(26-22(31)16-6-8-17(9-7-16)24(3,4)5)21(30)28-23-27-19(13-33-23)20-11-10-18(32-20)12-25-15(2)29/h6-11,13-14H,12H2,1-5H3,(H,25,29)(H,26,31)(H,27,28,30)/t14-/m0/s1.

What are the key properties of N-[(2S)-1-[[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-4-tert-butylbenzamide?

N-[(2S)-1-[[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-4-tert-butylbenzamide has a molecular weight of 468.58 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-4-tert-butylbenzamide is sourced from PubChem (CID 36540505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).