2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-cyclopropylpyrimidin-4-yl)methyl]acetamide

C17H16N4OS2 — CID 122263862

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-cyclopropylpyrimidin-4-yl)methyl]acetamide
SMILESO=C(CSc1nc2ccccc2s1)NCc1cc(C2CC2)ncn1
InChIInChI=1S/C17H16N4OS2/c22-16(9-23-17-21-13-3-1-2-4-15(13)24-17)18-8-12-7-14(11-5-6-11)20-10-19-12/h1-4,7,10-11H,5-6,8-9H2,(H,18,22)
InChIKeyKXBSJJPVDZYNET-UHFFFAOYSA-N
MW356.48 g/mol
LogP3.37
Rot. Bonds6

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-cyclopropylpyrimidin-4-yl)methyl]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-cyclopropylpyrimidin-4-yl)methyl]acetamide (PubChem CID 122263862) has the molecular formula C17H16N4OS2 and a molecular weight of 356.48 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-cyclopropylpyrimidin-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-cyclopropylpyrimidin-4-yl)methyl]acetamide
PubChem CID122263862
Molecular FormulaC17H16N4OS2
Molecular Weight356.48 g/mol
Exact Mass356.08
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-cyclopropylpyrimidin-4-yl)methyl]acetamide
SMILESO=C(CSc1nc2ccccc2s1)NCc1cc(C2CC2)ncn1
InChIInChI=1S/C17H16N4OS2/c22-16(9-23-17-21-13-3-1-2-4-15(13)24-17)18-8-12-7-14(11-5-6-11)20-10-19-12/h1-4,7,10-11H,5-6,8-9H2,(H,18,22)
InChIKeyKXBSJJPVDZYNET-UHFFFAOYSA-N
XLogP3.37
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.48
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzylacetamide
CID 687277
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(pyrazolo[1,5-a]pyridin-2-ylmethyl)acetamide
CID 90569421
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-hydroxycyclohexyl)acetamide
CID 43388703
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(thiophen-2-ylmethyl)acetamide
CID 2707127
2-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclopentyloxyacetamide
CID 83202439
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[2-(methoxymethyl)phenyl]methyl]acetamide
CID 33065953
2-(1,3-benzothiazol-2-ylsulfanyl)-N-phenacylacetamide
CID 555386
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1S,2S)-2-hydroxycyclohexyl]acetamide
CID 104956958
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-hydroxyhexyl)acetamide
CID 103919016
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
CID 55732021
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-tert-butylacetamide
CID 26456995
cis-(1R,3S)-3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120677438

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-cyclopropylpyrimidin-4-yl)methyl]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-cyclopropylpyrimidin-4-yl)methyl]acetamide (CID 122263862) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-cyclopropylpyrimidin-4-yl)methyl]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-cyclopropylpyrimidin-4-yl)methyl]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-cyclopropylpyrimidin-4-yl)methyl]acetamide is O=C(CSc1nc2ccccc2s1)NCc1cc(C2CC2)ncn1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-cyclopropylpyrimidin-4-yl)methyl]acetamide?
The InChIKey is KXBSJJPVDZYNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS2/c22-16(9-23-17-21-13-3-1-2-4-15(13)24-17)18-8-12-7-14(11-5-6-11)20-10-19-12/h1-4,7,10-11H,5-6,8-9H2,(H,18,22).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-cyclopropylpyrimidin-4-yl)methyl]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-cyclopropylpyrimidin-4-yl)methyl]acetamide has a molecular weight of 356.48 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-cyclopropylpyrimidin-4-yl)methyl]acetamide is sourced from PubChem (CID 122263862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).