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

C21H18N4OS — CID 51357943

IUPACN-[6-[2-(2-phenylethyl)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3ccnc(CCc4ccccc4)n3)cc2s1
InChIInChI=1S/C21H18N4OS/c1-14(26)23-21-25-18-9-8-16(13-19(18)27-21)17-11-12-22-20(24-17)10-7-15-5-3-2-4-6-15/h2-6,8-9,11-13H,7,10H2,1H3,(H,23,25,26)
InChIKeyPAMUIBCERWXYGX-UHFFFAOYSA-N
MW374.47 g/mol
LogP4.50
Rot. Bonds5

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

N-[6-[2-(2-phenylethyl)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 51357943) has the molecular formula C21H18N4OS and a molecular weight of 374.47 g/mol. Its IUPAC name is N-[6-[2-(2-phenylethyl)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[2-(2-phenylethyl)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
PubChem CID51357943
Molecular FormulaC21H18N4OS
Molecular Weight374.47 g/mol
Exact Mass374.12
IUPAC NameN-[6-[2-(2-phenylethyl)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3ccnc(CCc4ccccc4)n3)cc2s1
InChIInChI=1S/C21H18N4OS/c1-14(26)23-21-25-18-9-8-16(13-19(18)27-21)17-11-12-22-20(24-17)10-7-15-5-3-2-4-6-15/h2-6,8-9,11-13H,7,10H2,1H3,(H,23,25,26)
InChIKeyPAMUIBCERWXYGX-UHFFFAOYSA-N
XLogP4.50
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(2-phenylethyl)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[6-[2-(2-phenylethyl)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide (CID 51357943) is N-[6-[2-(2-phenylethyl)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[6-[2-(2-phenylethyl)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[6-[2-(2-phenylethyl)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(-c3ccnc(CCc4ccccc4)n3)cc2s1.
What is the InChIKey of N-[6-[2-(2-phenylethyl)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is PAMUIBCERWXYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4OS/c1-14(26)23-21-25-18-9-8-16(13-19(18)27-21)17-11-12-22-20(24-17)10-7-15-5-3-2-4-6-15/h2-6,8-9,11-13H,7,10H2,1H3,(H,23,25,26).
What are the key properties of N-[6-[2-(2-phenylethyl)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
N-[6-[2-(2-phenylethyl)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 374.47 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(2-phenylethyl)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 51357943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).