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

C22H21N5OS — CID 51357948

IUPACN-[6-[2-(2-phenylpropan-2-ylamino)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3ccnc(NC(C)(C)c4ccccc4)n3)cc2s1
InChIInChI=1S/C22H21N5OS/c1-14(28)24-21-26-18-10-9-15(13-19(18)29-21)17-11-12-23-20(25-17)27-22(2,3)16-7-5-4-6-8-16/h4-13H,1-3H3,(H,23,25,27)(H,24,26,28)
InChIKeyYWWPYGURSDURBZ-UHFFFAOYSA-N
MW403.51 g/mol
LogP5.06
Rot. Bonds5

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

N-[6-[2-(2-phenylpropan-2-ylamino)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 51357948) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is N-[6-[2-(2-phenylpropan-2-ylamino)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[2-(2-phenylpropan-2-ylamino)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
PubChem CID51357948
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC NameN-[6-[2-(2-phenylpropan-2-ylamino)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3ccnc(NC(C)(C)c4ccccc4)n3)cc2s1
InChIInChI=1S/C22H21N5OS/c1-14(28)24-21-26-18-10-9-15(13-19(18)29-21)17-11-12-23-20(25-17)27-22(2,3)16-7-5-4-6-8-16/h4-13H,1-3H3,(H,23,25,27)(H,24,26,28)
InChIKeyYWWPYGURSDURBZ-UHFFFAOYSA-N
XLogP5.06
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(2-phenylpropan-2-ylamino)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[6-[2-(2-phenylpropan-2-ylamino)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide (CID 51357948) is N-[6-[2-(2-phenylpropan-2-ylamino)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[6-[2-(2-phenylpropan-2-ylamino)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[6-[2-(2-phenylpropan-2-ylamino)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(-c3ccnc(NC(C)(C)c4ccccc4)n3)cc2s1.
What is the InChIKey of N-[6-[2-(2-phenylpropan-2-ylamino)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is YWWPYGURSDURBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS/c1-14(28)24-21-26-18-10-9-15(13-19(18)29-21)17-11-12-23-20(25-17)27-22(2,3)16-7-5-4-6-8-16/h4-13H,1-3H3,(H,23,25,27)(H,24,26,28).
What are the key properties of N-[6-[2-(2-phenylpropan-2-ylamino)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
N-[6-[2-(2-phenylpropan-2-ylamino)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 403.51 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(2-phenylpropan-2-ylamino)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 51357948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).