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

C17H24ClF2N3OS — CID 120955025

IUPAC(4,4-difluoropyrrolidin-2-yl)-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone;hydrochloride
SMILESCl.O=C(C1CC(F)(F)CN1)N1CCCC(c2nc3c(s2)CCCC3)C1
InChIInChI=1S/C17H23F2N3OS.ClH/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;1H
InChIKeyVUJDPHMLEDKAHD-UHFFFAOYSA-N
MW391.92 g/mol
LogP3.15
Rot. Bonds2

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

(4,4-difluoropyrrolidin-2-yl)-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone;hydrochloride (PubChem CID 120955025) has the molecular formula C17H24ClF2N3OS and a molecular weight of 391.92 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;hydrochloride.

Molecular Properties

Compound Name(4,4-difluoropyrrolidin-2-yl)-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone;hydrochloride
PubChem CID120955025
Molecular FormulaC17H24ClF2N3OS
Molecular Weight391.92 g/mol
Exact Mass391.13
IUPAC Name(4,4-difluoropyrrolidin-2-yl)-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone;hydrochloride
SMILESCl.O=C(C1CC(F)(F)CN1)N1CCCC(c2nc3c(s2)CCCC3)C1
InChIInChI=1S/C17H23F2N3OS.ClH/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;1H
InChIKeyVUJDPHMLEDKAHD-UHFFFAOYSA-N
XLogP3.15
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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;hydrochloride?
The IUPAC name of (4,4-difluoropyrrolidin-2-yl)-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone;hydrochloride (CID 120955025) is (4,4-difluoropyrrolidin-2-yl)-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone;hydrochloride.
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;hydrochloride?
The canonical SMILES for (4,4-difluoropyrrolidin-2-yl)-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone;hydrochloride is Cl.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;hydrochloride?
The InChIKey is VUJDPHMLEDKAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3OS.ClH/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;1H.
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;hydrochloride?
(4,4-difluoropyrrolidin-2-yl)-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone;hydrochloride has a molecular weight of 391.92 g/mol, XLogP of 3.15, 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;hydrochloride is sourced from PubChem (CID 120955025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).