N-[4-(4-thiomorpholin-4-ylsulfonylphenyl)pyrimidin-2-yl]-1,3-benzothiazol-6-amine

C21H19N5O2S3 — CID 25169524

IUPACN-[4-(4-thiomorpholin-4-ylsulfonylphenyl)pyrimidin-2-yl]-1,3-benzothiazol-6-amine
SMILESO=S(=O)(c1ccc(-c2ccnc(Nc3ccc4ncsc4c3)n2)cc1)N1CCSCC1
InChIInChI=1S/C21H19N5O2S3/c27-31(28,26-9-11-29-12-10-26)17-4-1-15(2-5-17)18-7-8-22-21(25-18)24-16-3-6-19-20(13-16)30-14-23-19/h1-8,13-14H,9-12H2,(H,22,24,25)
InChIKeyJNZUNNSERZOGEH-UHFFFAOYSA-N
MW469.62 g/mol
LogP4.23
Rot. Bonds5

About N-[4-(4-thiomorpholin-4-ylsulfonylphenyl)pyrimidin-2-yl]-1,3-benzothiazol-6-amine

N-[4-(4-thiomorpholin-4-ylsulfonylphenyl)pyrimidin-2-yl]-1,3-benzothiazol-6-amine (PubChem CID 25169524) has the molecular formula C21H19N5O2S3 and a molecular weight of 469.62 g/mol. Its IUPAC name is N-[4-(4-thiomorpholin-4-ylsulfonylphenyl)pyrimidin-2-yl]-1,3-benzothiazol-6-amine.

Molecular Properties

Compound NameN-[4-(4-thiomorpholin-4-ylsulfonylphenyl)pyrimidin-2-yl]-1,3-benzothiazol-6-amine
PubChem CID25169524
Molecular FormulaC21H19N5O2S3
Molecular Weight469.62 g/mol
Exact Mass469.07
IUPAC NameN-[4-(4-thiomorpholin-4-ylsulfonylphenyl)pyrimidin-2-yl]-1,3-benzothiazol-6-amine
SMILESO=S(=O)(c1ccc(-c2ccnc(Nc3ccc4ncsc4c3)n2)cc1)N1CCSCC1
InChIInChI=1S/C21H19N5O2S3/c27-31(28,26-9-11-29-12-10-26)17-4-1-15(2-5-17)18-7-8-22-21(25-18)24-16-3-6-19-20(13-16)30-14-23-19/h1-8,13-14H,9-12H2,(H,22,24,25)
InChIKeyJNZUNNSERZOGEH-UHFFFAOYSA-N
XLogP4.23
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.62
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
CID 90466261
N-[3-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
CID 42629191
3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzenesulfonamide
CID 90466550
Flt3-IN-17
CID 164627080
3-((8-Phenylthieno(2,3-h)quinazolin-2-yl)amino)benzenesulfonamide
CID 53245699
4-[2-(1-methylpiperidin-4-yl)-4-(3-methylsulfonylphenyl)-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 145990035
N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-phenylthieno[3,2-d]pyrimidin-2-amine
CID 164609501
N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(3-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-amine
CID 164609988
N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-N-methylmethanesulfonamide
CID 164620447
7-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine
CID 164620981
N-[3-[2-[4-(4-hydroxypiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
CID 164623024
N-(4-(benzo[d]thiazol-2-yl)phenyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 44564751

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-thiomorpholin-4-ylsulfonylphenyl)pyrimidin-2-yl]-1,3-benzothiazol-6-amine?
The IUPAC name of N-[4-(4-thiomorpholin-4-ylsulfonylphenyl)pyrimidin-2-yl]-1,3-benzothiazol-6-amine (CID 25169524) is N-[4-(4-thiomorpholin-4-ylsulfonylphenyl)pyrimidin-2-yl]-1,3-benzothiazol-6-amine.
What is the SMILES notation for N-[4-(4-thiomorpholin-4-ylsulfonylphenyl)pyrimidin-2-yl]-1,3-benzothiazol-6-amine?
The canonical SMILES for N-[4-(4-thiomorpholin-4-ylsulfonylphenyl)pyrimidin-2-yl]-1,3-benzothiazol-6-amine is O=S(=O)(c1ccc(-c2ccnc(Nc3ccc4ncsc4c3)n2)cc1)N1CCSCC1.
What is the InChIKey of N-[4-(4-thiomorpholin-4-ylsulfonylphenyl)pyrimidin-2-yl]-1,3-benzothiazol-6-amine?
The InChIKey is JNZUNNSERZOGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S3/c27-31(28,26-9-11-29-12-10-26)17-4-1-15(2-5-17)18-7-8-22-21(25-18)24-16-3-6-19-20(13-16)30-14-23-19/h1-8,13-14H,9-12H2,(H,22,24,25).
What are the key properties of N-[4-(4-thiomorpholin-4-ylsulfonylphenyl)pyrimidin-2-yl]-1,3-benzothiazol-6-amine?
N-[4-(4-thiomorpholin-4-ylsulfonylphenyl)pyrimidin-2-yl]-1,3-benzothiazol-6-amine has a molecular weight of 469.62 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-thiomorpholin-4-ylsulfonylphenyl)pyrimidin-2-yl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 25169524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).