N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide

C21H30N6O2S — CID 50926892

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCCN1CCN(c2nc3ncn(CC(=O)NCCC4=CCCCC4)c(=O)c3s2)CC1
InChIInChI=1S/C21H30N6O2S/c1-2-25-10-12-26(13-11-25)21-24-19-18(30-21)20(29)27(15-23-19)14-17(28)22-9-8-16-6-4-3-5-7-16/h6,15H,2-5,7-14H2,1H3,(H,22,28)
InChIKeyYWHQVYFUVJMHQZ-UHFFFAOYSA-N
MW430.58 g/mol
LogP2.00
Rot. Bonds7

About N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide (PubChem CID 50926892) has the molecular formula C21H30N6O2S and a molecular weight of 430.58 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
PubChem CID50926892
Molecular FormulaC21H30N6O2S
Molecular Weight430.58 g/mol
Exact Mass430.22
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCCN1CCN(c2nc3ncn(CC(=O)NCCC4=CCCCC4)c(=O)c3s2)CC1
InChIInChI=1S/C21H30N6O2S/c1-2-25-10-12-26(13-11-25)21-24-19-18(30-21)20(29)27(15-23-19)14-17(28)22-9-8-16-6-4-3-5-7-16/h6,15H,2-5,7-14H2,1H3,(H,22,28)
InChIKeyYWHQVYFUVJMHQZ-UHFFFAOYSA-N
XLogP2.00
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.58
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 95182035
(3R)-1-[6-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide
CID 92896879
N-(4-acetamidophenyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50926933
2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 50927787
N-(3,5-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20933913
N-(2-bromo-4-methylphenyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50926936
N-(3-acetylphenyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50926914
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)acetamide
CID 22334914
N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 2138499
N-butan-2-yl-2-(7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 51369155
N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50841528
N-[(4-chlorophenyl)methyl]-2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50785162

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide (CID 50926892) is N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide is CCN1CCN(c2nc3ncn(CC(=O)NCCC4=CCCCC4)c(=O)c3s2)CC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?
The InChIKey is YWHQVYFUVJMHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2S/c1-2-25-10-12-26(13-11-25)21-24-19-18(30-21)20(29)27(15-23-19)14-17(28)22-9-8-16-6-4-3-5-7-16/h6,15H,2-5,7-14H2,1H3,(H,22,28).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide has a molecular weight of 430.58 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 50926892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).