tert-butyl 2-[2,3-difluoro-4-(6-formyl-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]pyrrolidine-1-carboxylate;3-(4-fluoropiperidin-1-yl)-N-methylpropan-1-amine

C35H44F3N5O4S — CID 170717131

IUPACtert-butyl 2-[2,3-difluoro-4-(6-formyl-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]pyrrolidine-1-carboxylate;3-(4-fluoropiperidin-1-yl)-N-methylpropan-1-amine
SMILESCNCCCN1CCC(F)CC1.COc1cc2c(cc1C=O)sc1nc(-c3ccc(C4CCCN4C(=O)OC(C)(C)C)c(F)c3F)cn12
InChIInChI=1S/C26H25F2N3O4S.C9H19FN2/c1-26(2,3)35-25(33)30-9-5-6-18(30)16-8-7-15(22(27)23(16)28)17-12-31-19-11-20(34-4)14(13-32)10-21(19)36-24(31)29-17;1-11-5-2-6-12-7-3-9(10)4-8-12/h7-8,10-13,18H,5-6,9H2,1-4H3;9,11H,2-8H2,1H3
InChIKeyPDUZMLQVXPVOEQ-UHFFFAOYSA-N
MW687.83 g/mol
LogP7.42
Rot. Bonds8

About tert-butyl 2-[2,3-difluoro-4-(6-formyl-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]pyrrolidine-1-carboxylate;3-(4-fluoropiperidin-1-yl)-N-methylpropan-1-amine

tert-butyl 2-[2,3-difluoro-4-(6-formyl-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]pyrrolidine-1-carboxylate;3-(4-fluoropiperidin-1-yl)-N-methylpropan-1-amine (PubChem CID 170717131) has the molecular formula C35H44F3N5O4S and a molecular weight of 687.83 g/mol. Its IUPAC name is tert-butyl 2-[2,3-difluoro-4-(6-formyl-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]pyrrolidine-1-carboxylate;3-(4-fluoropiperidin-1-yl)-N-methylpropan-1-amine.

Molecular Properties

Compound Nametert-butyl 2-[2,3-difluoro-4-(6-formyl-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]pyrrolidine-1-carboxylate;3-(4-fluoropiperidin-1-yl)-N-methylpropan-1-amine
PubChem CID170717131
Molecular FormulaC35H44F3N5O4S
Molecular Weight687.83 g/mol
Exact Mass687.31
IUPAC Nametert-butyl 2-[2,3-difluoro-4-(6-formyl-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]pyrrolidine-1-carboxylate;3-(4-fluoropiperidin-1-yl)-N-methylpropan-1-amine
SMILESCNCCCN1CCC(F)CC1.COc1cc2c(cc1C=O)sc1nc(-c3ccc(C4CCCN4C(=O)OC(C)(C)C)c(F)c3F)cn12
InChIInChI=1S/C26H25F2N3O4S.C9H19FN2/c1-26(2,3)35-25(33)30-9-5-6-18(30)16-8-7-15(22(27)23(16)28)17-12-31-19-11-20(34-4)14(13-32)10-21(19)36-24(31)29-17;1-11-5-2-6-12-7-3-9(10)4-8-12/h7-8,10-13,18H,5-6,9H2,1-4H3;9,11H,2-8H2,1H3
InChIKeyPDUZMLQVXPVOEQ-UHFFFAOYSA-N
XLogP7.42
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.83
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2,3-difluoro-4-(6-formyl-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]pyrrolidine-1-carboxylate;3-(4-fluoropiperidin-1-yl)-N-methylpropan-1-amine?
The IUPAC name of tert-butyl 2-[2,3-difluoro-4-(6-formyl-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]pyrrolidine-1-carboxylate;3-(4-fluoropiperidin-1-yl)-N-methylpropan-1-amine (CID 170717131) is tert-butyl 2-[2,3-difluoro-4-(6-formyl-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]pyrrolidine-1-carboxylate;3-(4-fluoropiperidin-1-yl)-N-methylpropan-1-amine.
What is the SMILES notation for tert-butyl 2-[2,3-difluoro-4-(6-formyl-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]pyrrolidine-1-carboxylate;3-(4-fluoropiperidin-1-yl)-N-methylpropan-1-amine?
The canonical SMILES for tert-butyl 2-[2,3-difluoro-4-(6-formyl-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]pyrrolidine-1-carboxylate;3-(4-fluoropiperidin-1-yl)-N-methylpropan-1-amine is CNCCCN1CCC(F)CC1.COc1cc2c(cc1C=O)sc1nc(-c3ccc(C4CCCN4C(=O)OC(C)(C)C)c(F)c3F)cn12.
What is the InChIKey of tert-butyl 2-[2,3-difluoro-4-(6-formyl-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]pyrrolidine-1-carboxylate;3-(4-fluoropiperidin-1-yl)-N-methylpropan-1-amine?
The InChIKey is PDUZMLQVXPVOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O4S.C9H19FN2/c1-26(2,3)35-25(33)30-9-5-6-18(30)16-8-7-15(22(27)23(16)28)17-12-31-19-11-20(34-4)14(13-32)10-21(19)36-24(31)29-17;1-11-5-2-6-12-7-3-9(10)4-8-12/h7-8,10-13,18H,5-6,9H2,1-4H3;9,11H,2-8H2,1H3.
What are the key properties of tert-butyl 2-[2,3-difluoro-4-(6-formyl-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]pyrrolidine-1-carboxylate;3-(4-fluoropiperidin-1-yl)-N-methylpropan-1-amine?
tert-butyl 2-[2,3-difluoro-4-(6-formyl-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]pyrrolidine-1-carboxylate;3-(4-fluoropiperidin-1-yl)-N-methylpropan-1-amine has a molecular weight of 687.83 g/mol, XLogP of 7.42, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2,3-difluoro-4-(6-formyl-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]pyrrolidine-1-carboxylate;3-(4-fluoropiperidin-1-yl)-N-methylpropan-1-amine is sourced from PubChem (CID 170717131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).