2-[4-[3-[5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]thiophen-2-yl]-5-[5-[6-(dimethylamino)-1,3-benzoxazol-2-yl]thiophen-2-yl]phenyl]phenyl]-N,N-dimethyl-1,3-benzoxazol-6-amine

C47H38N6O2S3 — CID 22960107

IUPAC2-[4-[3-[5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]thiophen-2-yl]-5-[5-[6-(dimethylamino)-1,3-benzoxazol-2-yl]thiophen-2-yl]phenyl]phenyl]-N,N-dimethyl-1,3-benzoxazol-6-amine
SMILESCN(C)c1ccc2nc(-c3ccc(-c4cc(-c5ccc(-c6nc7ccc(N(C)C)cc7o6)s5)cc(-c5ccc(-c6nc7ccc(N(C)C)cc7s6)s5)c4)cc3)oc2c1
InChIInChI=1S/C47H38N6O2S3/c1-51(2)32-11-14-35-38(24-32)54-45(48-35)28-9-7-27(8-10-28)29-21-30(40-17-19-42(56-40)46-49-36-15-12-33(52(3)4)25-39(36)55-46)23-31(22-29)41-18-20-43(57-41)47-50-37-16-13-34(53(5)6)26-44(37)58-47/h7-26H,1-6H3
InChIKeyKYPPQRIPSDFLHN-UHFFFAOYSA-N
MW815.06 g/mol
LogP12.90
Rot. Bonds9

About 2-[4-[3-[5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]thiophen-2-yl]-5-[5-[6-(dimethylamino)-1,3-benzoxazol-2-yl]thiophen-2-yl]phenyl]phenyl]-N,N-dimethyl-1,3-benzoxazol-6-amine

2-[4-[3-[5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]thiophen-2-yl]-5-[5-[6-(dimethylamino)-1,3-benzoxazol-2-yl]thiophen-2-yl]phenyl]phenyl]-N,N-dimethyl-1,3-benzoxazol-6-amine (PubChem CID 22960107) has the molecular formula C47H38N6O2S3 and a molecular weight of 815.06 g/mol. Its IUPAC name is 2-[4-[3-[5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]thiophen-2-yl]-5-[5-[6-(dimethylamino)-1,3-benzoxazol-2-yl]thiophen-2-yl]phenyl]phenyl]-N,N-dimethyl-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-[4-[3-[5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]thiophen-2-yl]-5-[5-[6-(dimethylamino)-1,3-benzoxazol-2-yl]thiophen-2-yl]phenyl]phenyl]-N,N-dimethyl-1,3-benzoxazol-6-amine
PubChem CID22960107
Molecular FormulaC47H38N6O2S3
Molecular Weight815.06 g/mol
Exact Mass814.22
IUPAC Name2-[4-[3-[5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]thiophen-2-yl]-5-[5-[6-(dimethylamino)-1,3-benzoxazol-2-yl]thiophen-2-yl]phenyl]phenyl]-N,N-dimethyl-1,3-benzoxazol-6-amine
SMILESCN(C)c1ccc2nc(-c3ccc(-c4cc(-c5ccc(-c6nc7ccc(N(C)C)cc7o6)s5)cc(-c5ccc(-c6nc7ccc(N(C)C)cc7s6)s5)c4)cc3)oc2c1
InChIInChI=1S/C47H38N6O2S3/c1-51(2)32-11-14-35-38(24-32)54-45(48-35)28-9-7-27(8-10-28)29-21-30(40-17-19-42(56-40)46-49-36-15-12-33(52(3)4)25-39(36)55-46)23-31(22-29)41-18-20-43(57-41)47-50-37-16-13-34(53(5)6)26-44(37)58-47/h7-26H,1-6H3
InChIKeyKYPPQRIPSDFLHN-UHFFFAOYSA-N
XLogP12.90
TPSA74.67 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.06
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 2-[4-[3-[5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]thiophen-2-yl]-5-[5-[6-(dimethylamino)-1,3-benzoxazol-2-yl]thiophen-2-yl]phenyl]phenyl]-N,N-dimethyl-1,3-benzoxazol-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]thiophen-2-yl]-5-[5-[6-(dimethylamino)-1,3-benzoxazol-2-yl]thiophen-2-yl]phenyl]phenyl]-N,N-dimethyl-1,3-benzoxazol-6-amine?
The IUPAC name of 2-[4-[3-[5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]thiophen-2-yl]-5-[5-[6-(dimethylamino)-1,3-benzoxazol-2-yl]thiophen-2-yl]phenyl]phenyl]-N,N-dimethyl-1,3-benzoxazol-6-amine (CID 22960107) is 2-[4-[3-[5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]thiophen-2-yl]-5-[5-[6-(dimethylamino)-1,3-benzoxazol-2-yl]thiophen-2-yl]phenyl]phenyl]-N,N-dimethyl-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-[4-[3-[5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]thiophen-2-yl]-5-[5-[6-(dimethylamino)-1,3-benzoxazol-2-yl]thiophen-2-yl]phenyl]phenyl]-N,N-dimethyl-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-[4-[3-[5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]thiophen-2-yl]-5-[5-[6-(dimethylamino)-1,3-benzoxazol-2-yl]thiophen-2-yl]phenyl]phenyl]-N,N-dimethyl-1,3-benzoxazol-6-amine is CN(C)c1ccc2nc(-c3ccc(-c4cc(-c5ccc(-c6nc7ccc(N(C)C)cc7o6)s5)cc(-c5ccc(-c6nc7ccc(N(C)C)cc7s6)s5)c4)cc3)oc2c1.
What is the InChIKey of 2-[4-[3-[5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]thiophen-2-yl]-5-[5-[6-(dimethylamino)-1,3-benzoxazol-2-yl]thiophen-2-yl]phenyl]phenyl]-N,N-dimethyl-1,3-benzoxazol-6-amine?
The InChIKey is KYPPQRIPSDFLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38N6O2S3/c1-51(2)32-11-14-35-38(24-32)54-45(48-35)28-9-7-27(8-10-28)29-21-30(40-17-19-42(56-40)46-49-36-15-12-33(52(3)4)25-39(36)55-46)23-31(22-29)41-18-20-43(57-41)47-50-37-16-13-34(53(5)6)26-44(37)58-47/h7-26H,1-6H3.
What are the key properties of 2-[4-[3-[5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]thiophen-2-yl]-5-[5-[6-(dimethylamino)-1,3-benzoxazol-2-yl]thiophen-2-yl]phenyl]phenyl]-N,N-dimethyl-1,3-benzoxazol-6-amine?
2-[4-[3-[5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]thiophen-2-yl]-5-[5-[6-(dimethylamino)-1,3-benzoxazol-2-yl]thiophen-2-yl]phenyl]phenyl]-N,N-dimethyl-1,3-benzoxazol-6-amine has a molecular weight of 815.06 g/mol, XLogP of 12.90, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]thiophen-2-yl]-5-[5-[6-(dimethylamino)-1,3-benzoxazol-2-yl]thiophen-2-yl]phenyl]phenyl]-N,N-dimethyl-1,3-benzoxazol-6-amine is sourced from PubChem (CID 22960107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).