4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide

C18H21N5O3S2 — CID 108787890

IUPAC4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide
SMILESCc1cc(C)nc(NCCCC(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)n1
InChIInChI=1S/C18H21N5O3S2/c1-11-9-12(2)21-17(20-11)19-8-4-5-16(24)23-18-22-14-7-6-13(28(3,25)26)10-15(14)27-18/h6-7,9-10H,4-5,8H2,1-3H3,(H,19,20,21)(H,22,23,24)
InChIKeyXOCMJEQXRQVNQX-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.94
Rot. Bonds7

About 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide

4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide (PubChem CID 108787890) has the molecular formula C18H21N5O3S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide
PubChem CID108787890
Molecular FormulaC18H21N5O3S2
Molecular Weight419.53 g/mol
Exact Mass419.11
IUPAC Name4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide
SMILESCc1cc(C)nc(NCCCC(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)n1
InChIInChI=1S/C18H21N5O3S2/c1-11-9-12(2)21-17(20-11)19-8-4-5-16(24)23-18-22-14-7-6-13(28(3,25)26)10-15(14)27-18/h6-7,9-10H,4-5,8H2,1-3H3,(H,19,20,21)(H,22,23,24)
InChIKeyXOCMJEQXRQVNQX-UHFFFAOYSA-N
XLogP2.94
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)decanamide
CID 4674921
4-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide
CID 18585976
2-(3,4-dimethylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 2666726
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 2349260
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)butanamide
CID 108787881
3-cyclohexyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 1222303
2-(4-chlorophenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 7254630
(3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylbutanamide
CID 1164537
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 55477153
2-(4-bromophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 2059533
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-sulfamoylphenyl)butanamide
CID 108787748
2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 110675287

Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide?
The IUPAC name of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide (CID 108787890) is 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide.
What is the SMILES notation for 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide?
The canonical SMILES for 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide is Cc1cc(C)nc(NCCCC(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)n1.
What is the InChIKey of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide?
The InChIKey is XOCMJEQXRQVNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S2/c1-11-9-12(2)21-17(20-11)19-8-4-5-16(24)23-18-22-14-7-6-13(28(3,25)26)10-15(14)27-18/h6-7,9-10H,4-5,8H2,1-3H3,(H,19,20,21)(H,22,23,24).
What are the key properties of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide?
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 419.53 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 108787890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).