N-[6-[2-(benzylamino)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide

C20H17N5OS — CID 25183032

IUPACN-[6-[2-(benzylamino)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3ccnc(NCc4ccccc4)n3)cc2s1
InChIInChI=1S/C20H17N5OS/c1-13(26)23-20-25-17-8-7-15(11-18(17)27-20)16-9-10-21-19(24-16)22-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,21,22,24)(H,23,25,26)
InChIKeyZKBNFXQBWVGNHF-UHFFFAOYSA-N
MW375.46 g/mol
LogP4.32
Rot. Bonds5

About N-[6-[2-(benzylamino)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide

N-[6-[2-(benzylamino)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 25183032) has the molecular formula C20H17N5OS and a molecular weight of 375.46 g/mol. Its IUPAC name is N-[6-[2-(benzylamino)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[2-(benzylamino)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
PubChem CID25183032
Molecular FormulaC20H17N5OS
Molecular Weight375.46 g/mol
Exact Mass375.12
IUPAC NameN-[6-[2-(benzylamino)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3ccnc(NCc4ccccc4)n3)cc2s1
InChIInChI=1S/C20H17N5OS/c1-13(26)23-20-25-17-8-7-15(11-18(17)27-20)16-9-10-21-19(24-16)22-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,21,22,24)(H,23,25,26)
InChIKeyZKBNFXQBWVGNHF-UHFFFAOYSA-N
XLogP4.32
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(benzylamino)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[6-[2-(benzylamino)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide (CID 25183032) is N-[6-[2-(benzylamino)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[6-[2-(benzylamino)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[6-[2-(benzylamino)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(-c3ccnc(NCc4ccccc4)n3)cc2s1.
What is the InChIKey of N-[6-[2-(benzylamino)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is ZKBNFXQBWVGNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5OS/c1-13(26)23-20-25-17-8-7-15(11-18(17)27-20)16-9-10-21-19(24-16)22-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,21,22,24)(H,23,25,26).
What are the key properties of N-[6-[2-(benzylamino)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
N-[6-[2-(benzylamino)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 375.46 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(benzylamino)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 25183032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).