N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-(pyrimidin-2-ylamino)benzamide

C19H15N5OS2 — CID 31896611

IUPACN-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-(pyrimidin-2-ylamino)benzamide
SMILESCSc1nc2ccc(NC(=O)c3cccc(Nc4ncccn4)c3)cc2s1
InChIInChI=1S/C19H15N5OS2/c1-26-19-24-15-7-6-14(11-16(15)27-19)22-17(25)12-4-2-5-13(10-12)23-18-20-8-3-9-21-18/h2-11H,1H3,(H,22,25)(H,20,21,23)
InChIKeyBHGCXARQUCRICT-UHFFFAOYSA-N
MW393.50 g/mol
LogP4.80
Rot. Bonds5

About N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-(pyrimidin-2-ylamino)benzamide

N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-(pyrimidin-2-ylamino)benzamide (PubChem CID 31896611) has the molecular formula C19H15N5OS2 and a molecular weight of 393.50 g/mol. Its IUPAC name is N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-(pyrimidin-2-ylamino)benzamide.

Molecular Properties

Compound NameN-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-(pyrimidin-2-ylamino)benzamide
PubChem CID31896611
Molecular FormulaC19H15N5OS2
Molecular Weight393.50 g/mol
Exact Mass393.07
IUPAC NameN-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-(pyrimidin-2-ylamino)benzamide
SMILESCSc1nc2ccc(NC(=O)c3cccc(Nc4ncccn4)c3)cc2s1
InChIInChI=1S/C19H15N5OS2/c1-26-19-24-15-7-6-14(11-16(15)27-19)22-17(25)12-4-2-5-13(10-12)23-18-20-8-3-9-21-18/h2-11H,1H3,(H,22,25)(H,20,21,23)
InChIKeyBHGCXARQUCRICT-UHFFFAOYSA-N
XLogP4.80
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 959118
3,5-dichloro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 43952428
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(pyrimidin-2-ylamino)benzamide
CID 35445200
5-iodo-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-3-carboxamide
CID 79692948
N-(3,4-dimethylphenyl)-3-(pyrimidin-2-ylamino)benzamide
CID 35374224
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 23965445
N-pyridin-4-yl-3-(pyrimidin-2-ylamino)benzamide
CID 39954034
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)naphthalene-1-carboxamide
CID 1040773
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)furan-2-carboxamide
CID 2161628
5-bromo-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pyridine-2-carboxamide
CID 62954057
3-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
CID 38039780
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 17462651

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-(pyrimidin-2-ylamino)benzamide?
The IUPAC name of N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-(pyrimidin-2-ylamino)benzamide (CID 31896611) is N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-(pyrimidin-2-ylamino)benzamide.
What is the SMILES notation for N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-(pyrimidin-2-ylamino)benzamide?
The canonical SMILES for N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-(pyrimidin-2-ylamino)benzamide is CSc1nc2ccc(NC(=O)c3cccc(Nc4ncccn4)c3)cc2s1.
What is the InChIKey of N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-(pyrimidin-2-ylamino)benzamide?
The InChIKey is BHGCXARQUCRICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5OS2/c1-26-19-24-15-7-6-14(11-16(15)27-19)22-17(25)12-4-2-5-13(10-12)23-18-20-8-3-9-21-18/h2-11H,1H3,(H,22,25)(H,20,21,23).
What are the key properties of N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-(pyrimidin-2-ylamino)benzamide?
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-(pyrimidin-2-ylamino)benzamide has a molecular weight of 393.50 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-(pyrimidin-2-ylamino)benzamide is sourced from PubChem (CID 31896611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).