2-[4-[[6-chloro-3-[(dimethylamino)methyl]-1-benzothiophen-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N,N-dimethylacetamide

C27H35ClN6O5S2 — CID 22711276

About 2-[4-[[6-chloro-3-[(dimethylamino)methyl]-1-benzothiophen-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N,N-dimethylacetamide

2-[4-[[6-chloro-3-[(dimethylamino)methyl]-1-benzothiophen-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N,N-dimethylacetamide (PubChem CID 22711276) has the molecular formula C27H35ClN6O5S2 and a molecular weight of 623.20 g/mol. Its IUPAC name is 2-[4-[[6-chloro-3-[(dimethylamino)methyl]-1-benzothiophen-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[4-[[6-chloro-3-[(dimethylamino)methyl]-1-benzothiophen-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N,N-dimethylacetamide
• PubChem CID: 22711276
• Molecular Formula: C27H35ClN6O5S2
• Molecular Weight: 623.20 g/mol
• Exact Mass: 622.18
• IUPAC Name: 2-[4-[[6-chloro-3-[(dimethylamino)methyl]-1-benzothiophen-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N,N-dimethylacetamide
• SMILES: CC1Cc2nc(C(=O)N3CCN(S(=O)(=O)c4sc5cc(Cl)ccc5c4CN(C)C)CC3CC(=O)N(C)C)oc2CN1
• InChI: InChI=1S/C27H35ClN6O5S2/c1-16-10-21-22(13-29-16)39-25(30-21)26(36)34-9-8-33(14-18(34)12-24(35)32(4)5)41(37,38)27-20(15-31(2)3)19-7-6-17(28)11-23(19)40-27/h6-7,11,16,18,29H,8-10,12-15H2,1-5H3
• InChIKey: MTTDONLEEDWYRN-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 119.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.20
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-chloro-3-[(dimethylamino)methyl]-1-benzothiophen-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N,N-dimethylacetamide?

The IUPAC name of 2-[4-[[6-chloro-3-[(dimethylamino)methyl]-1-benzothiophen-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N,N-dimethylacetamide (CID 22711276) is 2-[4-[[6-chloro-3-[(dimethylamino)methyl]-1-benzothiophen-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[4-[[6-chloro-3-[(dimethylamino)methyl]-1-benzothiophen-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[4-[[6-chloro-3-[(dimethylamino)methyl]-1-benzothiophen-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N,N-dimethylacetamide is CC1Cc2nc(C(=O)N3CCN(S(=O)(=O)c4sc5cc(Cl)ccc5c4CN(C)C)CC3CC(=O)N(C)C)oc2CN1.

What is the InChIKey of 2-[4-[[6-chloro-3-[(dimethylamino)methyl]-1-benzothiophen-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N,N-dimethylacetamide?

The InChIKey is MTTDONLEEDWYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN6O5S2/c1-16-10-21-22(13-29-16)39-25(30-21)26(36)34-9-8-33(14-18(34)12-24(35)32(4)5)41(37,38)27-20(15-31(2)3)19-7-6-17(28)11-23(19)40-27/h6-7,11,16,18,29H,8-10,12-15H2,1-5H3.

What are the key properties of 2-[4-[[6-chloro-3-[(dimethylamino)methyl]-1-benzothiophen-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N,N-dimethylacetamide?

2-[4-[[6-chloro-3-[(dimethylamino)methyl]-1-benzothiophen-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N,N-dimethylacetamide has a molecular weight of 623.20 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[6-chloro-3-[(dimethylamino)methyl]-1-benzothiophen-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]oxazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 22711276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).