N-[2-(cyclohexen-1-yl)ethyl]-2-[methyl-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide

C17H23N5O2S — CID 20893156

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-[methyl-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide
SMILESCc1cc(=O)n2nc(N(C)CC(=O)NCCC3=CCCCC3)sc2n1
InChIInChI=1S/C17H23N5O2S/c1-12-10-15(24)22-16(19-12)25-17(20-22)21(2)11-14(23)18-9-8-13-6-4-3-5-7-13/h6,10H,3-5,7-9,11H2,1-2H3,(H,18,23)
InChIKeyXUCWDKJQFSHANX-UHFFFAOYSA-N
MW361.47 g/mol
LogP1.90
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-2-[methyl-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[methyl-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide (PubChem CID 20893156) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[methyl-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-[methyl-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide
PubChem CID20893156
Molecular FormulaC17H23N5O2S
Molecular Weight361.47 g/mol
Exact Mass361.16
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-[methyl-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide
SMILESCc1cc(=O)n2nc(N(C)CC(=O)NCCC3=CCCCC3)sc2n1
InChIInChI=1S/C17H23N5O2S/c1-12-10-15(24)22-16(19-12)25-17(20-22)21(2)11-14(23)18-9-8-13-6-4-3-5-7-13/h6,10H,3-5,7-9,11H2,1-2H3,(H,18,23)
InChIKeyXUCWDKJQFSHANX-UHFFFAOYSA-N
XLogP1.90
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-(2,2-Dimethylpropanoyl)piperazin-1-yl]ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 168284322
N-[2-(1-Cyclohexenyl)ethyl]-1-(7-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-2-YL)-4-piperidinecarboxamide
CID 3238784
2-[Methyl({5-oxo-7-propyl-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-2-YL})amino]-N-(prop-2-EN-1-YL)acetamide
CID 20886567
N-[2-(Cyclohex-1-EN-1-YL)ethyl]-1-{7-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-2-YL}pyrrolidine-2-carboxamide
CID 20893107
N-(butan-2-yl)-2-[methyl({5-oxo-7-propyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl})amino]acetamide
CID 20893178
N-Cyclopentyl-2-[methyl({5-oxo-7-propyl-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-2-YL})amino]acetamide
CID 20893186
2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-propan-2-ylacetamide
CID 20893205
2-[Methyl({5-oxo-7-propyl-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-2-YL})amino]-N-propylacetamide
CID 20893206
N-cyclopropyl-2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide
CID 20893210
2-[Methyl({5-oxo-7-propyl-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-2-YL})amino]-N-(3-methylbutyl)acetamide
CID 20893212
N-[(1-Ethylpyrrolidin-2-YL)methyl]-2-[methyl({5-oxo-7-propyl-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-2-YL})amino]acetamide
CID 20893227
N-[2-(Cyclohex-1-EN-1-YL)ethyl]-2-[methyl({5-oxo-7-propyl-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-2-YL})amino]acetamide
CID 20893232

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[methyl-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[methyl-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide (CID 20893156) is N-[2-(cyclohexen-1-yl)ethyl]-2-[methyl-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[methyl-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[methyl-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide is Cc1cc(=O)n2nc(N(C)CC(=O)NCCC3=CCCCC3)sc2n1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[methyl-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide?
The InChIKey is XUCWDKJQFSHANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2S/c1-12-10-15(24)22-16(19-12)25-17(20-22)21(2)11-14(23)18-9-8-13-6-4-3-5-7-13/h6,10H,3-5,7-9,11H2,1-2H3,(H,18,23).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[methyl-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-[methyl-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide has a molecular weight of 361.47 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[methyl-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide is sourced from PubChem (CID 20893156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).