N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

C28H23ClF5N3OS — CID 16743929

IUPACN-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESFc1cc(OC(F)(F)C(F)F)cc([C@@](Cc2ccccc2)(Nc2nc3c(s2)CCCC3)c2ccc(Cl)cn2)c1
InChIInChI=1S/C28H23ClF5N3OS/c29-19-10-11-24(35-16-19)27(15-17-6-2-1-3-7-17,37-26-36-22-8-4-5-9-23(22)39-26)18-12-20(30)14-21(13-18)38-28(33,34)25(31)32/h1-3,6-7,10-14,16,25H,4-5,8-9,15H2,(H,36,37)/t27-/m1/s1
InChIKeyDSQLWHFBRNOPIP-HHHXNRCGSA-N
MW580.02 g/mol
LogP8.04
Rot. Bonds9

About N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (PubChem CID 16743929) has the molecular formula C28H23ClF5N3OS and a molecular weight of 580.02 g/mol. Its IUPAC name is N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
PubChem CID16743929
Molecular FormulaC28H23ClF5N3OS
Molecular Weight580.02 g/mol
Exact Mass579.12
IUPAC NameN-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESFc1cc(OC(F)(F)C(F)F)cc([C@@](Cc2ccccc2)(Nc2nc3c(s2)CCCC3)c2ccc(Cl)cn2)c1
InChIInChI=1S/C28H23ClF5N3OS/c29-19-10-11-24(35-16-19)27(15-17-6-2-1-3-7-17,37-26-36-22-8-4-5-9-23(22)39-26)18-12-20(30)14-21(13-18)38-28(33,34)25(31)32/h1-3,6-7,10-14,16,25H,4-5,8-9,15H2,(H,36,37)/t27-/m1/s1
InChIKeyDSQLWHFBRNOPIP-HHHXNRCGSA-N
XLogP8.04
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.02
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (CID 16743929) is N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is Fc1cc(OC(F)(F)C(F)F)cc([C@@](Cc2ccccc2)(Nc2nc3c(s2)CCCC3)c2ccc(Cl)cn2)c1.
What is the InChIKey of N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The InChIKey is DSQLWHFBRNOPIP-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H23ClF5N3OS/c29-19-10-11-24(35-16-19)27(15-17-6-2-1-3-7-17,37-26-36-22-8-4-5-9-23(22)39-26)18-12-20(30)14-21(13-18)38-28(33,34)25(31)32/h1-3,6-7,10-14,16,25H,4-5,8-9,15H2,(H,36,37)/t27-/m1/s1.
What are the key properties of N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine has a molecular weight of 580.02 g/mol, XLogP of 8.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 16743929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).