N-[(2-chloro-4-pyridinyl)methyl]-2-methyl-1'-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide

C30H28ClF3N6OS — CID 118195742

About N-[(2-chloro-4-pyridinyl)methyl]-2-methyl-1'-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide

N-[(2-chloro-4-pyridinyl)methyl]-2-methyl-1'-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide (PubChem CID 118195742) has the molecular formula C30H28ClF3N6OS and a molecular weight of 613.11 g/mol. Its IUPAC name is N-[(2-chloro-4-pyridinyl)methyl]-2-methyl-1'-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide.

Molecular Properties

• Compound Name: N-[(2-chloro-4-pyridinyl)methyl]-2-methyl-1'-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide
• PubChem CID: 118195742
• Molecular Formula: C30H28ClF3N6OS
• Molecular Weight: 613.11 g/mol
• Exact Mass: 612.17
• IUPAC Name: N-[(2-chloro-4-pyridinyl)methyl]-2-methyl-1'-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide
• SMILES: Cc1nc2c3c(ccc2s1)N(C(=O)NCc1ccnc(Cl)c1)CC31CCN(C/C=C/c2ccc(C(F)(F)F)cn2)CC1
• InChI: InChI=1S/C30H28ClF3N6OS/c1-19-38-27-24(42-19)7-6-23-26(27)29(18-40(23)28(41)37-16-20-8-11-35-25(31)15-20)9-13-39(14-10-29)12-2-3-22-5-4-21(17-36-22)30(32,33)34/h2-8,11,15,17H,9-10,12-14,16,18H2,1H3,(H,37,41)/b3-2+
• InChIKey: WSTQZEOVFBSUIS-NSCUHMNNSA-N
• XLogP: 6.84
• TPSA: 74.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.11
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-pyridinyl)methyl]-2-methyl-1'-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide?

The IUPAC name of N-[(2-chloro-4-pyridinyl)methyl]-2-methyl-1'-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide (CID 118195742) is N-[(2-chloro-4-pyridinyl)methyl]-2-methyl-1'-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide.

What is the SMILES notation for N-[(2-chloro-4-pyridinyl)methyl]-2-methyl-1'-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide?

The canonical SMILES for N-[(2-chloro-4-pyridinyl)methyl]-2-methyl-1'-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide is Cc1nc2c3c(ccc2s1)N(C(=O)NCc1ccnc(Cl)c1)CC31CCN(C/C=C/c2ccc(C(F)(F)F)cn2)CC1.

What is the InChIKey of N-[(2-chloro-4-pyridinyl)methyl]-2-methyl-1'-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide?

The InChIKey is WSTQZEOVFBSUIS-NSCUHMNNSA-N. The full InChI is InChI=1S/C30H28ClF3N6OS/c1-19-38-27-24(42-19)7-6-23-26(27)29(18-40(23)28(41)37-16-20-8-11-35-25(31)15-20)9-13-39(14-10-29)12-2-3-22-5-4-21(17-36-22)30(32,33)34/h2-8,11,15,17H,9-10,12-14,16,18H2,1H3,(H,37,41)/b3-2+.

What are the key properties of N-[(2-chloro-4-pyridinyl)methyl]-2-methyl-1'-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide?

N-[(2-chloro-4-pyridinyl)methyl]-2-methyl-1'-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide has a molecular weight of 613.11 g/mol, XLogP of 6.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chloro-4-pyridinyl)methyl]-2-methyl-1'-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide is sourced from PubChem (CID 118195742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).