4-([1]benzothiolo[3,2-d]pyrimidin-7-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]aniline

C42H25N5O2S — CID 168765708

IUPAC4-([1]benzothiolo[3,2-d]pyrimidin-7-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]aniline
SMILESc1ccc2oc(-c3ccc(N(c4ccc(-c5ccc6c(c5)sc5cncnc56)cc4)c4ccc(-c5nc6ccccc6o5)cc4)cc3)nc2c1
InChIInChI=1S/C42H25N5O2S/c1-3-7-36-34(5-1)45-41(48-36)27-11-18-31(19-12-27)47(32-20-13-28(14-21-32)42-46-35-6-2-4-8-37(35)49-42)30-16-9-26(10-17-30)29-15-22-33-38(23-29)50-39-24-43-25-44-40(33)39/h1-25H
InChIKeyRDNLTBQUQDUVID-UHFFFAOYSA-N
MW663.76 g/mol
LogP11.60
Rot. Bonds6

About 4-([1]benzothiolo[3,2-d]pyrimidin-7-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]aniline

4-([1]benzothiolo[3,2-d]pyrimidin-7-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]aniline (PubChem CID 168765708) has the molecular formula C42H25N5O2S and a molecular weight of 663.76 g/mol. Its IUPAC name is 4-([1]benzothiolo[3,2-d]pyrimidin-7-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]aniline.

Molecular Properties

Compound Name4-([1]benzothiolo[3,2-d]pyrimidin-7-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]aniline
PubChem CID168765708
Molecular FormulaC42H25N5O2S
Molecular Weight663.76 g/mol
Exact Mass663.17
IUPAC Name4-([1]benzothiolo[3,2-d]pyrimidin-7-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]aniline
SMILESc1ccc2oc(-c3ccc(N(c4ccc(-c5ccc6c(c5)sc5cncnc56)cc4)c4ccc(-c5nc6ccccc6o5)cc4)cc3)nc2c1
InChIInChI=1S/C42H25N5O2S/c1-3-7-36-34(5-1)45-41(48-36)27-11-18-31(19-12-27)47(32-20-13-28(14-21-32)42-46-35-6-2-4-8-37(35)49-42)30-16-9-26(10-17-30)29-15-22-33-38(23-29)50-39-24-43-25-44-40(33)39/h1-25H
InChIKeyRDNLTBQUQDUVID-UHFFFAOYSA-N
XLogP11.60
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.76
LogP ≤ 511.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-([1]benzothiolo[3,2-d]pyrimidin-7-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]aniline with MolForge

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Related Compounds

4-([1]benzothiolo[3,2-b]quinolin-8-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]aniline
CID 168765641
7-[6-[4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino]naphthalen-2-yl]dibenzothiophene-3-carbonitrile
CID 164711090
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino)phenyl]-N-phenylaniline
CID 59707538
N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 155402925
N-[8-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 175613470
4-[4-[7-(1,3-benzoxazol-2-yl)dibenzofuran-3-yl]phenyl]-N,N-diphenylaniline
CID 171755146
N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]phenanthren-2-amine
CID 155402825
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-(4-anthracen-2-ylphenyl)phenyl]-N-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]naphthalen-2-amine
CID 165150218
N-[4-(1,3-benzoxazol-2-yl)phenyl]-8-chloro-N-phenyldibenzothiophen-2-amine
CID 166918342
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-yl)phenyl]dibenzothiophen-2-amine
CID 171455633
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-yl)phenyl]dibenzofuran-3-amine
CID 171455606

Frequently Asked Questions

What is the IUPAC name of 4-([1]benzothiolo[3,2-d]pyrimidin-7-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]aniline?
The IUPAC name of 4-([1]benzothiolo[3,2-d]pyrimidin-7-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]aniline (CID 168765708) is 4-([1]benzothiolo[3,2-d]pyrimidin-7-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]aniline.
What is the SMILES notation for 4-([1]benzothiolo[3,2-d]pyrimidin-7-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]aniline?
The canonical SMILES for 4-([1]benzothiolo[3,2-d]pyrimidin-7-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]aniline is c1ccc2oc(-c3ccc(N(c4ccc(-c5ccc6c(c5)sc5cncnc56)cc4)c4ccc(-c5nc6ccccc6o5)cc4)cc3)nc2c1.
What is the InChIKey of 4-([1]benzothiolo[3,2-d]pyrimidin-7-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]aniline?
The InChIKey is RDNLTBQUQDUVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N5O2S/c1-3-7-36-34(5-1)45-41(48-36)27-11-18-31(19-12-27)47(32-20-13-28(14-21-32)42-46-35-6-2-4-8-37(35)49-42)30-16-9-26(10-17-30)29-15-22-33-38(23-29)50-39-24-43-25-44-40(33)39/h1-25H.
What are the key properties of 4-([1]benzothiolo[3,2-d]pyrimidin-7-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]aniline?
4-([1]benzothiolo[3,2-d]pyrimidin-7-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]aniline has a molecular weight of 663.76 g/mol, XLogP of 11.60, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-([1]benzothiolo[3,2-d]pyrimidin-7-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]aniline is sourced from PubChem (CID 168765708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).