(4,4-difluoropyrrolidin-2-yl)-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone

C17H23F2N3OS — CID 120955026

IUPAC(4,4-difluoropyrrolidin-2-yl)-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
SMILESO=C(C1CC(F)(F)CN1)N1CCCC(c2nc3c(s2)CCCC3)C1
InChIInChI=1S/C17H23F2N3OS/c18-17(19)8-13(20-10-17)16(23)22-7-3-4-11(9-22)15-21-12-5-1-2-6-14(12)24-15/h11,13,20H,1-10H2
InChIKeyAEOQVDQRTHELDZ-UHFFFAOYSA-N
MW355.45 g/mol
LogP2.73
Rot. Bonds2

About (4,4-difluoropyrrolidin-2-yl)-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone

(4,4-difluoropyrrolidin-2-yl)-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone (PubChem CID 120955026) has the molecular formula C17H23F2N3OS and a molecular weight of 355.45 g/mol. Its IUPAC name is (4,4-difluoropyrrolidin-2-yl)-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4,4-difluoropyrrolidin-2-yl)-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
PubChem CID120955026
Molecular FormulaC17H23F2N3OS
Molecular Weight355.45 g/mol
Exact Mass355.15
IUPAC Name(4,4-difluoropyrrolidin-2-yl)-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
SMILESO=C(C1CC(F)(F)CN1)N1CCCC(c2nc3c(s2)CCCC3)C1
InChIInChI=1S/C17H23F2N3OS/c18-17(19)8-13(20-10-17)16(23)22-7-3-4-11(9-22)15-21-12-5-1-2-6-14(12)24-15/h11,13,20H,1-10H2
InChIKeyAEOQVDQRTHELDZ-UHFFFAOYSA-N
XLogP2.73
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4,4-difluoropyrrolidin-2-yl)-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropyrrolidin-2-yl)-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone?
The IUPAC name of (4,4-difluoropyrrolidin-2-yl)-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone (CID 120955026) is (4,4-difluoropyrrolidin-2-yl)-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (4,4-difluoropyrrolidin-2-yl)-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone?
The canonical SMILES for (4,4-difluoropyrrolidin-2-yl)-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone is O=C(C1CC(F)(F)CN1)N1CCCC(c2nc3c(s2)CCCC3)C1.
What is the InChIKey of (4,4-difluoropyrrolidin-2-yl)-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone?
The InChIKey is AEOQVDQRTHELDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3OS/c18-17(19)8-13(20-10-17)16(23)22-7-3-4-11(9-22)15-21-12-5-1-2-6-14(12)24-15/h11,13,20H,1-10H2.
What are the key properties of (4,4-difluoropyrrolidin-2-yl)-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone?
(4,4-difluoropyrrolidin-2-yl)-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone has a molecular weight of 355.45 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropyrrolidin-2-yl)-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 120955026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).