(2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-hydroxy-2-phenylpropan-1-one;sulfane

C30H40ClN5O4S — CID 167549708

About (2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-hydroxy-2-phenylpropan-1-one;sulfane

(2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-hydroxy-2-phenylpropan-1-one;sulfane (PubChem CID 167549708) has the molecular formula C30H40ClN5O4S and a molecular weight of 602.20 g/mol. Its IUPAC name is (2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-hydroxy-2-phenylpropan-1-one;sulfane.

Molecular Properties

• Compound Name: (2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-hydroxy-2-phenylpropan-1-one;sulfane
• PubChem CID: 167549708
• Molecular Formula: C30H40ClN5O4S
• Molecular Weight: 602.20 g/mol
• Exact Mass: 601.25
• IUPAC Name: (2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-hydroxy-2-phenylpropan-1-one;sulfane
• SMILES: CC(=O)N1CCN(C(=O)c2ccc(NC3CN(C4CCN(C(=O)[C@@](C)(O)c5ccccc5)CC4)C3)cc2Cl)CC1.S
• InChI: InChI=1S/C30H38ClN5O4.H2S/c1-21(37)33-14-16-34(17-15-33)28(38)26-9-8-23(18-27(26)31)32-24-19-36(20-24)25-10-12-35(13-11-25)29(39)30(2,40)22-6-4-3-5-7-22;/h3-9,18,24-25,32,40H,10-17,19-20H2,1-2H3;1H2/t30-;/m0./s1
• InChIKey: CGAMSSVLPBWYSR-CZCBIWLKSA-N
• XLogP: 2.75
• TPSA: 96.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.20
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-hydroxy-2-phenylpropan-1-one;sulfane?

The IUPAC name of (2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-hydroxy-2-phenylpropan-1-one;sulfane (CID 167549708) is (2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-hydroxy-2-phenylpropan-1-one;sulfane.

What is the SMILES notation for (2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-hydroxy-2-phenylpropan-1-one;sulfane?

The canonical SMILES for (2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-hydroxy-2-phenylpropan-1-one;sulfane is CC(=O)N1CCN(C(=O)c2ccc(NC3CN(C4CCN(C(=O)[C@@](C)(O)c5ccccc5)CC4)C3)cc2Cl)CC1.S.

What is the InChIKey of (2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-hydroxy-2-phenylpropan-1-one;sulfane?

The InChIKey is CGAMSSVLPBWYSR-CZCBIWLKSA-N. The full InChI is InChI=1S/C30H38ClN5O4.H2S/c1-21(37)33-14-16-34(17-15-33)28(38)26-9-8-23(18-27(26)31)32-24-19-36(20-24)25-10-12-35(13-11-25)29(39)30(2,40)22-6-4-3-5-7-22;/h3-9,18,24-25,32,40H,10-17,19-20H2,1-2H3;1H2/t30-;/m0./s1.

What are the key properties of (2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-hydroxy-2-phenylpropan-1-one;sulfane?

(2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-hydroxy-2-phenylpropan-1-one;sulfane has a molecular weight of 602.20 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-hydroxy-2-phenylpropan-1-one;sulfane is sourced from PubChem (CID 167549708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).