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

C27H22ClF4N3S — CID 16744270

IUPACN-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESFc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(Nc2nc3c(s2)CCCC3)c2ccc(Cl)cn2)c1
InChIInChI=1S/C27H22ClF4N3S/c28-20-10-11-24(33-16-20)26(15-17-6-2-1-3-7-17,18-12-19(27(30,31)32)14-21(29)13-18)35-25-34-22-8-4-5-9-23(22)36-25/h1-3,6-7,10-14,16H,4-5,8-9,15H2,(H,34,35)
InChIKeyPQVJKJVNAQMFDJ-UHFFFAOYSA-N
MW532.01 g/mol
LogP7.83
Rot. Bonds6

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

N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (PubChem CID 16744270) has the molecular formula C27H22ClF4N3S and a molecular weight of 532.01 g/mol. Its IUPAC name is N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
PubChem CID16744270
Molecular FormulaC27H22ClF4N3S
Molecular Weight532.01 g/mol
Exact Mass531.12
IUPAC NameN-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESFc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(Nc2nc3c(s2)CCCC3)c2ccc(Cl)cn2)c1
InChIInChI=1S/C27H22ClF4N3S/c28-20-10-11-24(33-16-20)26(15-17-6-2-1-3-7-17,18-12-19(27(30,31)32)14-21(29)13-18)35-25-34-22-8-4-5-9-23(22)36-25/h1-3,6-7,10-14,16H,4-5,8-9,15H2,(H,34,35)
InChIKeyPQVJKJVNAQMFDJ-UHFFFAOYSA-N
XLogP7.83
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.01
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The IUPAC name of N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (CID 16744270) is N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is Fc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(Nc2nc3c(s2)CCCC3)c2ccc(Cl)cn2)c1.
What is the InChIKey of N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The InChIKey is PQVJKJVNAQMFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF4N3S/c28-20-10-11-24(33-16-20)26(15-17-6-2-1-3-7-17,18-12-19(27(30,31)32)14-21(29)13-18)35-25-34-22-8-4-5-9-23(22)36-25/h1-3,6-7,10-14,16H,4-5,8-9,15H2,(H,34,35).
What are the key properties of N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine has a molecular weight of 532.01 g/mol, XLogP of 7.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 16744270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).