N-(1,3-benzothiazol-2-yl)-2-(4-butyl-6-oxopyrimidin-1-yl)acetamide

C17H18N4O2S — CID 121063537

IUPACN-(1,3-benzothiazol-2-yl)-2-(4-butyl-6-oxopyrimidin-1-yl)acetamide
SMILESCCCCc1cc(=O)n(CC(=O)Nc2nc3ccccc3s2)cn1
InChIInChI=1S/C17H18N4O2S/c1-2-3-6-12-9-16(23)21(11-18-12)10-15(22)20-17-19-13-7-4-5-8-14(13)24-17/h4-5,7-9,11H,2-3,6,10H2,1H3,(H,19,20,22)
InChIKeyVWUMJDNEANKYPZ-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.83
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-2-(4-butyl-6-oxopyrimidin-1-yl)acetamide

N-(1,3-benzothiazol-2-yl)-2-(4-butyl-6-oxopyrimidin-1-yl)acetamide (PubChem CID 121063537) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-(4-butyl-6-oxopyrimidin-1-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-(4-butyl-6-oxopyrimidin-1-yl)acetamide
PubChem CID121063537
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-(4-butyl-6-oxopyrimidin-1-yl)acetamide
SMILESCCCCc1cc(=O)n(CC(=O)Nc2nc3ccccc3s2)cn1
InChIInChI=1S/C17H18N4O2S/c1-2-3-6-12-9-16(23)21(11-18-12)10-15(22)20-17-19-13-7-4-5-8-14(13)24-17/h4-5,7-9,11H,2-3,6,10H2,1H3,(H,19,20,22)
InChIKeyVWUMJDNEANKYPZ-UHFFFAOYSA-N
XLogP2.83
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-[4-(furan-2-yl)-6-oxopyrimidin-1-yl]acetamide
CID 121090557
N-(1,3-benzothiazol-2-yl)-2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 136685221
2-(4-butyl-6-oxopyrimidin-1-yl)-N-(2-methoxyphenyl)acetamide
CID 121063523
2-(4-butyl-6-oxopyrimidin-1-yl)-N-(2-ethoxyphenyl)acetamide
CID 121063547
N-(1,3-benzothiazol-2-yl)-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetamide
CID 43952352
N-(1,3-benzothiazol-2-yl)-2-(2-oxo-1-pyridinyl)acetamide
CID 8571610
2-(4-butyl-6-oxopyrimidin-1-yl)-N-(3,4-difluorophenyl)acetamide
CID 121063521
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 2701434
N-(1,3-benzothiazol-2-yl)-3-[butyl(methyl)amino]propanamide
CID 108806837
N-(1,3-benzothiazol-2-yl)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]propanamide
CID 126478675
2-[4-(4-chlorophenyl)-6-oxopyrimidin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 30935983
N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]propanamide
CID 47412721

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(4-butyl-6-oxopyrimidin-1-yl)acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(4-butyl-6-oxopyrimidin-1-yl)acetamide (CID 121063537) is N-(1,3-benzothiazol-2-yl)-2-(4-butyl-6-oxopyrimidin-1-yl)acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-(4-butyl-6-oxopyrimidin-1-yl)acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-(4-butyl-6-oxopyrimidin-1-yl)acetamide is CCCCc1cc(=O)n(CC(=O)Nc2nc3ccccc3s2)cn1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-(4-butyl-6-oxopyrimidin-1-yl)acetamide?
The InChIKey is VWUMJDNEANKYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-2-3-6-12-9-16(23)21(11-18-12)10-15(22)20-17-19-13-7-4-5-8-14(13)24-17/h4-5,7-9,11H,2-3,6,10H2,1H3,(H,19,20,22).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-(4-butyl-6-oxopyrimidin-1-yl)acetamide?
N-(1,3-benzothiazol-2-yl)-2-(4-butyl-6-oxopyrimidin-1-yl)acetamide has a molecular weight of 342.42 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-(4-butyl-6-oxopyrimidin-1-yl)acetamide is sourced from PubChem (CID 121063537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).