N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide

C16H21N5OS — CID 42104441

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCn1ncc2c(SCC(=O)NCCC3=CCCCC3)ncnc21
InChIInChI=1S/C16H21N5OS/c1-21-15-13(9-20-21)16(19-11-18-15)23-10-14(22)17-8-7-12-5-3-2-4-6-12/h5,9,11H,2-4,6-8,10H2,1H3,(H,17,22)
InChIKeyRXBSQENMQRCJKG-UHFFFAOYSA-N
MW331.45 g/mol
LogP2.46
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide (PubChem CID 42104441) has the molecular formula C16H21N5OS and a molecular weight of 331.45 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
PubChem CID42104441
Molecular FormulaC16H21N5OS
Molecular Weight331.45 g/mol
Exact Mass331.15
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCn1ncc2c(SCC(=O)NCCC3=CCCCC3)ncnc21
InChIInChI=1S/C16H21N5OS/c1-21-15-13(9-20-21)16(19-11-18-15)23-10-14(22)17-8-7-12-5-3-2-4-6-12/h5,9,11H,2-4,6-8,10H2,1H3,(H,17,22)
InChIKeyRXBSQENMQRCJKG-UHFFFAOYSA-N
XLogP2.46
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 2138499
N-ethyl-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 42104675
2-[(3-amino-2-pyridinyl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 43300568
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-piperidin-1-ylpyrazin-2-yl)sulfanylacetamide
CID 71802622
N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide
CID 46392397
2-amino-N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methylpyrazol-4-yl)acetamide
CID 115289768
N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42092226
N-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 16883136
2-(4-chlorophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 958817
N-[2-(cyclohexen-1-yl)ethyl]-2-quinolin-2-ylsulfanylacetamide
CID 2463036
N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16518613
2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-propylacetamide
CID 18561807

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide (CID 42104441) is N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide is Cn1ncc2c(SCC(=O)NCCC3=CCCCC3)ncnc21.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The InChIKey is RXBSQENMQRCJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-21-15-13(9-20-21)16(19-11-18-15)23-10-14(22)17-8-7-12-5-3-2-4-6-12/h5,9,11H,2-4,6-8,10H2,1H3,(H,17,22).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide has a molecular weight of 331.45 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 42104441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).