N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-cyclopenta[b]thiopyran-2-ylnaphthalen-2-amine

C44H27N3OS2 — CID 170160587

IUPACN-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-cyclopenta[b]thiopyran-2-ylnaphthalen-2-amine
SMILESc1cc2ccc(-c3c(N(c4ccc(-c5nc6ccccc6o5)cc4)c4ccc(-c5nc6ccccc6s5)cc4)ccc4ccccc34)sc-2c1
InChIInChI=1S/C44H27N3OS2/c1-2-10-34-28(8-1)20-26-37(42(34)41-27-21-29-9-7-15-39(29)49-41)47(32-22-16-30(17-23-32)43-45-35-11-3-5-13-38(35)48-43)33-24-18-31(19-25-33)44-46-36-12-4-6-14-40(36)50-44/h1-27H
InChIKeyJDVODPMHGIRDTK-UHFFFAOYSA-N
MW677.85 g/mol
LogP13.23
Rot. Bonds6

About N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-cyclopenta[b]thiopyran-2-ylnaphthalen-2-amine

N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-cyclopenta[b]thiopyran-2-ylnaphthalen-2-amine (PubChem CID 170160587) has the molecular formula C44H27N3OS2 and a molecular weight of 677.85 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-cyclopenta[b]thiopyran-2-ylnaphthalen-2-amine.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-cyclopenta[b]thiopyran-2-ylnaphthalen-2-amine
PubChem CID170160587
Molecular FormulaC44H27N3OS2
Molecular Weight677.85 g/mol
Exact Mass677.16
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-cyclopenta[b]thiopyran-2-ylnaphthalen-2-amine
SMILESc1cc2ccc(-c3c(N(c4ccc(-c5nc6ccccc6o5)cc4)c4ccc(-c5nc6ccccc6s5)cc4)ccc4ccccc34)sc-2c1
InChIInChI=1S/C44H27N3OS2/c1-2-10-34-28(8-1)20-26-37(42(34)41-27-21-29-9-7-15-39(29)49-41)47(32-22-16-30(17-23-32)43-45-35-11-3-5-13-38(35)48-43)33-24-18-31(19-25-33)44-46-36-12-4-6-14-40(36)50-44/h1-27H
InChIKeyJDVODPMHGIRDTK-UHFFFAOYSA-N
XLogP13.23
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.85
LogP ≤ 513.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]furan-2-amine
CID 166648456
N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
CID 59707513
4-N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-N-naphthalen-1-yl-1-N,1-N-diphenylbenzene-1,4-diamine
CID 59500994
N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N,4-diphenylaniline;N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine;N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 158722839
2-[4-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 167017597
4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[4-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]aniline
CID 176651706
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-phenyl-N-[4-([1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]aniline
CID 176651596
2-[4-[[4-(1,3-benzothiazol-2-yl)phenyl]-phenanthren-2-ylphosphoryl]phenyl]-1,3-benzoxazole
CID 118672933
N-[4-[4-[4-(1,3-benzoxazol-2-yl)-N-naphthalen-1-ylanilino]phenyl]phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]naphthalen-1-amine;N-[4-[4-[4-[4-(1,3-benzoxazol-2-yl)-N-naphthalen-2-ylanilino]phenyl]phenyl]phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]naphthalen-2-amine;4-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[4-[4-(N-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 159976801
N-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-N-naphthalen-2-ylanthracen-1-amine
CID 165150263
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)aniline
CID 174247496
4-benzo[g][1]benzothiol-2-yl-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline
CID 166922201

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-cyclopenta[b]thiopyran-2-ylnaphthalen-2-amine?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-cyclopenta[b]thiopyran-2-ylnaphthalen-2-amine (CID 170160587) is N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-cyclopenta[b]thiopyran-2-ylnaphthalen-2-amine.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-cyclopenta[b]thiopyran-2-ylnaphthalen-2-amine?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-cyclopenta[b]thiopyran-2-ylnaphthalen-2-amine is c1cc2ccc(-c3c(N(c4ccc(-c5nc6ccccc6o5)cc4)c4ccc(-c5nc6ccccc6s5)cc4)ccc4ccccc34)sc-2c1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-cyclopenta[b]thiopyran-2-ylnaphthalen-2-amine?
The InChIKey is JDVODPMHGIRDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N3OS2/c1-2-10-34-28(8-1)20-26-37(42(34)41-27-21-29-9-7-15-39(29)49-41)47(32-22-16-30(17-23-32)43-45-35-11-3-5-13-38(35)48-43)33-24-18-31(19-25-33)44-46-36-12-4-6-14-40(36)50-44/h1-27H.
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-cyclopenta[b]thiopyran-2-ylnaphthalen-2-amine?
N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-cyclopenta[b]thiopyran-2-ylnaphthalen-2-amine has a molecular weight of 677.85 g/mol, XLogP of 13.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-cyclopenta[b]thiopyran-2-ylnaphthalen-2-amine is sourced from PubChem (CID 170160587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).