N-(1,3-benzothiazol-2-yl)-2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

C17H18N4O2S2 — CID 136685221

IUPACN-(1,3-benzothiazol-2-yl)-2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCCc1cc(=O)[nH]c(SCC(=O)Nc2nc3ccccc3s2)n1
InChIInChI=1S/C17H18N4O2S2/c1-2-3-6-11-9-14(22)20-16(18-11)24-10-15(23)21-17-19-12-7-4-5-8-13(12)25-17/h4-5,7-9H,2-3,6,10H2,1H3,(H,18,20,22)(H,19,21,23)
InChIKeyUCMSKTLSZMPCMA-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.45
Rot. Bonds7

About N-(1,3-benzothiazol-2-yl)-2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-(1,3-benzothiazol-2-yl)-2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 136685221) has the molecular formula C17H18N4O2S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID136685221
Molecular FormulaC17H18N4O2S2
Molecular Weight374.49 g/mol
Exact Mass374.09
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCCc1cc(=O)[nH]c(SCC(=O)Nc2nc3ccccc3s2)n1
InChIInChI=1S/C17H18N4O2S2/c1-2-3-6-11-9-14(22)20-16(18-11)24-10-15(23)21-17-19-12-7-4-5-8-13(12)25-17/h4-5,7-9H,2-3,6,10H2,1H3,(H,18,20,22)(H,19,21,23)
InChIKeyUCMSKTLSZMPCMA-UHFFFAOYSA-N
XLogP3.45
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136684404
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135413056
2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 136685131
N-(1,3-benzothiazol-2-yl)-2-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 2223582
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)acetamide
CID 135438647
N-(1,3-benzothiazol-2-yl)-2-(4-butyl-6-oxopyrimidin-1-yl)acetamide
CID 121063537
ethyl 2-[[2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 136685129
2-[(5-acetamido-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide
CID 2211311
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-[6-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-2-pyridinyl]acetamide
CID 135795858
N-(1,3-benzothiazol-2-yl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 135952665
2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 136685117
2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 136685178

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 136685221) is N-(1,3-benzothiazol-2-yl)-2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is CCCCc1cc(=O)[nH]c(SCC(=O)Nc2nc3ccccc3s2)n1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is UCMSKTLSZMPCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S2/c1-2-3-6-11-9-14(22)20-16(18-11)24-10-15(23)21-17-19-12-7-4-5-8-13(12)25-17/h4-5,7-9H,2-3,6,10H2,1H3,(H,18,20,22)(H,19,21,23).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-(1,3-benzothiazol-2-yl)-2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 374.49 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 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-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 136685221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).