2-chloro-4-cyano-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]-5-pyrrolidin-1-ylbenzamide

C26H27ClN6O4S2 — CID 118709506

About 2-chloro-4-cyano-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]-5-pyrrolidin-1-ylbenzamide

2-chloro-4-cyano-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]-5-pyrrolidin-1-ylbenzamide (PubChem CID 118709506) has the molecular formula C26H27ClN6O4S2 and a molecular weight of 587.13 g/mol. Its IUPAC name is 2-chloro-4-cyano-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]-5-pyrrolidin-1-ylbenzamide.

Molecular Properties

• Compound Name: 2-chloro-4-cyano-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]-5-pyrrolidin-1-ylbenzamide
• PubChem CID: 118709506
• Molecular Formula: C26H27ClN6O4S2
• Molecular Weight: 587.13 g/mol
• Exact Mass: 586.12
• IUPAC Name: 2-chloro-4-cyano-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]-5-pyrrolidin-1-ylbenzamide
• SMILES: CN1CCC(S(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc(N5CCCC5)c(C#N)cc4Cl)sc3c2)CC1
• InChI: InChI=1S/C26H27ClN6O4S2/c1-32-10-6-17(7-11-32)39(36,37)18-4-5-21-23(13-18)38-26(29-21)31-25(35)30-24(34)19-14-22(33-8-2-3-9-33)16(15-28)12-20(19)27/h4-5,12-14,17H,2-3,6-11H2,1H3,(H2,29,30,31,34,35)
• InChIKey: OYYIWCBNMDFFBY-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 135.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.13
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-cyano-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]-5-pyrrolidin-1-ylbenzamide?

The IUPAC name of 2-chloro-4-cyano-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]-5-pyrrolidin-1-ylbenzamide (CID 118709506) is 2-chloro-4-cyano-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]-5-pyrrolidin-1-ylbenzamide.

What is the SMILES notation for 2-chloro-4-cyano-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]-5-pyrrolidin-1-ylbenzamide?

The canonical SMILES for 2-chloro-4-cyano-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]-5-pyrrolidin-1-ylbenzamide is CN1CCC(S(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc(N5CCCC5)c(C#N)cc4Cl)sc3c2)CC1.

What is the InChIKey of 2-chloro-4-cyano-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]-5-pyrrolidin-1-ylbenzamide?

The InChIKey is OYYIWCBNMDFFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O4S2/c1-32-10-6-17(7-11-32)39(36,37)18-4-5-21-23(13-18)38-26(29-21)31-25(35)30-24(34)19-14-22(33-8-2-3-9-33)16(15-28)12-20(19)27/h4-5,12-14,17H,2-3,6-11H2,1H3,(H2,29,30,31,34,35).

What are the key properties of 2-chloro-4-cyano-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]-5-pyrrolidin-1-ylbenzamide?

2-chloro-4-cyano-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]-5-pyrrolidin-1-ylbenzamide has a molecular weight of 587.13 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-cyano-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]-5-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 118709506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).