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

C31H29ClF3N5OS — CID 122607066

IUPACN-[(2-chloro-4-pyridinyl)methyl]-2-methyl-1'-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide
SMILESCc1nc2c3c(ccc2s1)N(C(=O)NCc1ccnc(Cl)c1)CC31CCN(C/C=C/c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C31H29ClF3N5OS/c1-20-38-28-25(42-20)9-8-24-27(28)30(19-40(24)29(41)37-18-22-10-13-36-26(32)17-22)11-15-39(16-12-30)14-2-3-21-4-6-23(7-5-21)31(33,34)35/h2-10,13,17H,11-12,14-16,18-19H2,1H3,(H,37,41)/b3-2+
InChIKeyGQKGKAGFTPDQNY-NSCUHMNNSA-N
MW612.12 g/mol
LogP7.45
Rot. Bonds5

About N-[(2-chloro-4-pyridinyl)methyl]-2-methyl-1'-[(E)-3-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide (PubChem CID 122607066) has the molecular formula C31H29ClF3N5OS and a molecular weight of 612.12 g/mol. Its IUPAC name is N-[(2-chloro-4-pyridinyl)methyl]-2-methyl-1'-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-4-pyridinyl)methyl]-2-methyl-1'-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide
PubChem CID122607066
Molecular FormulaC31H29ClF3N5OS
Molecular Weight612.12 g/mol
Exact Mass611.17
IUPAC NameN-[(2-chloro-4-pyridinyl)methyl]-2-methyl-1'-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide
SMILESCc1nc2c3c(ccc2s1)N(C(=O)NCc1ccnc(Cl)c1)CC31CCN(C/C=C/c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C31H29ClF3N5OS/c1-20-38-28-25(42-20)9-8-24-27(28)30(19-40(24)29(41)37-18-22-10-13-36-26(32)17-22)11-15-39(16-12-30)14-2-3-21-4-6-23(7-5-21)31(33,34)35/h2-10,13,17H,11-12,14-16,18-19H2,1H3,(H,37,41)/b3-2+
InChIKeyGQKGKAGFTPDQNY-NSCUHMNNSA-N
XLogP7.45
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.12
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-pyridinyl)methyl]-2-methyl-1'-[(E)-3-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide (CID 122607066) is N-[(2-chloro-4-pyridinyl)methyl]-2-methyl-1'-[(E)-3-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]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)cc2)CC1.
What is the InChIKey of N-[(2-chloro-4-pyridinyl)methyl]-2-methyl-1'-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide?
The InChIKey is GQKGKAGFTPDQNY-NSCUHMNNSA-N. The full InChI is InChI=1S/C31H29ClF3N5OS/c1-20-38-28-25(42-20)9-8-24-27(28)30(19-40(24)29(41)37-18-22-10-13-36-26(32)17-22)11-15-39(16-12-30)14-2-3-21-4-6-23(7-5-21)31(33,34)35/h2-10,13,17H,11-12,14-16,18-19H2,1H3,(H,37,41)/b3-2+.
What are the key properties of N-[(2-chloro-4-pyridinyl)methyl]-2-methyl-1'-[(E)-3-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide has a molecular weight of 612.12 g/mol, XLogP of 7.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-pyridinyl)methyl]-2-methyl-1'-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]spiro[7H-pyrrolo[3,2-e][1,3]benzothiazole-8,4'-piperidine]-6-carboxamide is sourced from PubChem (CID 122607066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).