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

C22H21N5OS — CID 91265039

IUPACN-[6-[2-(1-phenylpropan-2-ylamino)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3ccnc(NC(C)Cc4ccccc4)n3)cc2s1
InChIInChI=1S/C22H21N5OS/c1-14(12-16-6-4-3-5-7-16)24-21-23-11-10-18(26-21)17-8-9-19-20(13-17)29-22(27-19)25-15(2)28/h3-11,13-14H,12H2,1-2H3,(H,23,24,26)(H,25,27,28)
InChIKeyPNVPPEOPJDPJFL-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.75
Rot. Bonds6

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

N-[6-[2-(1-phenylpropan-2-ylamino)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 91265039) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is N-[6-[2-(1-phenylpropan-2-ylamino)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[2-(1-phenylpropan-2-ylamino)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
PubChem CID91265039
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC NameN-[6-[2-(1-phenylpropan-2-ylamino)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3ccnc(NC(C)Cc4ccccc4)n3)cc2s1
InChIInChI=1S/C22H21N5OS/c1-14(12-16-6-4-3-5-7-16)24-21-23-11-10-18(26-21)17-8-9-19-20(13-17)29-22(27-19)25-15(2)28/h3-11,13-14H,12H2,1-2H3,(H,23,24,26)(H,25,27,28)
InChIKeyPNVPPEOPJDPJFL-UHFFFAOYSA-N
XLogP4.75
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-[2-(pyridin-4-ylmethoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
CID 25182282
N-[6-[2-[(4-methoxyphenyl)methoxy]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
CID 25182867
N-[6-(6-phenoxy-2-pyridinyl)-1,3-benzothiazol-2-yl]acetamide
CID 143757565
N-[6-[2-(4-fluorophenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
CID 25182427
N-[6-[2-(2-tert-butylphenyl)sulfanyl-4-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
CID 87636225
N-[6-(2-heptan-3-ylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide;1-propoxypropane
CID 143757655
N-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropanamide
CID 57299473
N-[6-[2-(4-methoxy-2-methylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
CID 25182428
2-(2-acetamido-1,3-benzothiazol-6-yl)-N-benzylacetamide
CID 46289632
N-[6-(6-chloropyrazin-2-yl)-1,3-benzothiazol-2-yl]acetamide
CID 51354316
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 954022
N-(4-phenylbutan-2-yl)-4-(4-phenylphenyl)pyrimidin-2-amine
CID 171989250

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(1-phenylpropan-2-ylamino)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[6-[2-(1-phenylpropan-2-ylamino)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide (CID 91265039) is N-[6-[2-(1-phenylpropan-2-ylamino)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[6-[2-(1-phenylpropan-2-ylamino)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[6-[2-(1-phenylpropan-2-ylamino)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(-c3ccnc(NC(C)Cc4ccccc4)n3)cc2s1.
What is the InChIKey of N-[6-[2-(1-phenylpropan-2-ylamino)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is PNVPPEOPJDPJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS/c1-14(12-16-6-4-3-5-7-16)24-21-23-11-10-18(26-21)17-8-9-19-20(13-17)29-22(27-19)25-15(2)28/h3-11,13-14H,12H2,1-2H3,(H,23,24,26)(H,25,27,28).
What are the key properties of N-[6-[2-(1-phenylpropan-2-ylamino)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
N-[6-[2-(1-phenylpropan-2-ylamino)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 403.51 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(1-phenylpropan-2-ylamino)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 91265039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).