N-(5-fluoro-2-methoxyphenyl)-5-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]-1,3-benzothiazol-2-amine

C21H20FN7OS — CID 71479161

IUPACN-(5-fluoro-2-methoxyphenyl)-5-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]-1,3-benzothiazol-2-amine
SMILESCOc1ccc(F)cc1Nc1nc2cc(N3CCN(c4ncncn4)CC3)ccc2s1
InChIInChI=1S/C21H20FN7OS/c1-30-18-4-2-14(22)10-16(18)26-21-27-17-11-15(3-5-19(17)31-21)28-6-8-29(9-7-28)20-24-12-23-13-25-20/h2-5,10-13H,6-9H2,1H3,(H,26,27)
InChIKeySVQHQDBDAPYHJK-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.70
Rot. Bonds5

About N-(5-fluoro-2-methoxyphenyl)-5-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]-1,3-benzothiazol-2-amine

N-(5-fluoro-2-methoxyphenyl)-5-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]-1,3-benzothiazol-2-amine (PubChem CID 71479161) has the molecular formula C21H20FN7OS and a molecular weight of 437.50 g/mol. Its IUPAC name is N-(5-fluoro-2-methoxyphenyl)-5-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(5-fluoro-2-methoxyphenyl)-5-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]-1,3-benzothiazol-2-amine
PubChem CID71479161
Molecular FormulaC21H20FN7OS
Molecular Weight437.50 g/mol
Exact Mass437.14
IUPAC NameN-(5-fluoro-2-methoxyphenyl)-5-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]-1,3-benzothiazol-2-amine
SMILESCOc1ccc(F)cc1Nc1nc2cc(N3CCN(c4ncncn4)CC3)ccc2s1
InChIInChI=1S/C21H20FN7OS/c1-30-18-4-2-14(22)10-16(18)26-21-27-17-11-15(3-5-19(17)31-21)28-6-8-29(9-7-28)20-24-12-23-13-25-20/h2-5,10-13H,6-9H2,1H3,(H,26,27)
InChIKeySVQHQDBDAPYHJK-UHFFFAOYSA-N
XLogP3.70
TPSA79.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(5-fluoro-2-methoxyphenyl)-5-piperazin-1-yl-1,3-benzothiazol-2-amine
CID 71479090
N-(2-methoxy-5-methylphenyl)-5-morpholin-4-yl-1,3-benzothiazol-2-amine
CID 89255837
4-methoxy-3-[[5-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzothiazol-2-yl]amino]benzonitrile;hydrochloride
CID 89239854
N-(5-ethynyl-2-methoxyphenyl)-5-morpholin-4-yl-1,3-benzothiazol-2-amine
CID 123212667
N-(4-chloro-2-methoxy-5-methylphenyl)-5-fluoro-1,3-benzothiazol-2-amine
CID 43306582
5-fluoro-N-(4-fluoro-2-methylphenyl)-1,3-benzothiazol-2-amine
CID 43306938
N-(2,4-difluorophenyl)-5-fluoro-1,3-benzothiazol-2-amine
CID 43306893
N-(2,5-difluoro-4-methylphenyl)-5-fluoro-1,3-benzothiazol-2-amine
CID 103586604
5-fluoro-N-[2-(2-methoxyphenyl)ethyl]-1,3-benzothiazol-2-amine
CID 106262047
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 54466738
5-fluoro-N-(3-fluoro-2-methylphenyl)-1,3-benzothiazol-2-amine
CID 63546794
N-(3-bromo-5-methoxyphenyl)-5-fluoro-1,3-benzothiazol-2-amine
CID 82860896

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-2-methoxyphenyl)-5-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-(5-fluoro-2-methoxyphenyl)-5-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]-1,3-benzothiazol-2-amine (CID 71479161) is N-(5-fluoro-2-methoxyphenyl)-5-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(5-fluoro-2-methoxyphenyl)-5-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(5-fluoro-2-methoxyphenyl)-5-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]-1,3-benzothiazol-2-amine is COc1ccc(F)cc1Nc1nc2cc(N3CCN(c4ncncn4)CC3)ccc2s1.
What is the InChIKey of N-(5-fluoro-2-methoxyphenyl)-5-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]-1,3-benzothiazol-2-amine?
The InChIKey is SVQHQDBDAPYHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7OS/c1-30-18-4-2-14(22)10-16(18)26-21-27-17-11-15(3-5-19(17)31-21)28-6-8-29(9-7-28)20-24-12-23-13-25-20/h2-5,10-13H,6-9H2,1H3,(H,26,27).
What are the key properties of N-(5-fluoro-2-methoxyphenyl)-5-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]-1,3-benzothiazol-2-amine?
N-(5-fluoro-2-methoxyphenyl)-5-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]-1,3-benzothiazol-2-amine has a molecular weight of 437.50 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-2-methoxyphenyl)-5-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 71479161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).