2-(4-cyclohexyloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetamide

C18H23N3O2S — CID 123690672

IUPAC2-(4-cyclohexyloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetamide
SMILESNC(=O)CC1CCc2sc3ncnc(OC4CCCCC4)c3c2C1
InChIInChI=1S/C18H23N3O2S/c19-15(22)9-11-6-7-14-13(8-11)16-17(20-10-21-18(16)24-14)23-12-4-2-1-3-5-12/h10-12H,1-9H2,(H2,19,22)
InChIKeySIYHZUXBXUVGJM-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.38
Rot. Bonds4

About 2-(4-cyclohexyloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetamide

2-(4-cyclohexyloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetamide (PubChem CID 123690672) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 2-(4-cyclohexyloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetamide.

Molecular Properties

Compound Name2-(4-cyclohexyloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetamide
PubChem CID123690672
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name2-(4-cyclohexyloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetamide
SMILESNC(=O)CC1CCc2sc3ncnc(OC4CCCCC4)c3c2C1
InChIInChI=1S/C18H23N3O2S/c19-15(22)9-11-6-7-14-13(8-11)16-17(20-10-21-18(16)24-14)23-12-4-2-1-3-5-12/h10-12H,1-9H2,(H2,19,22)
InChIKeySIYHZUXBXUVGJM-UHFFFAOYSA-N
XLogP3.38
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6S)-4-(4-aminocyclohexyl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetamide;hydrochloride
CID 86695173
12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;methanamine;propanamide;hydroiodide
CID 144752336
2-[(8S)-1-[4-(dimethylamino)cyclohexyl]oxy-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl]acetamide
CID 118579442
2-(12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)ethanol
CID 77412612
2-cyanopropanamide;12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;morpholine
CID 144752412
12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;2-oxa-6-azaspiro[3.3]heptane
CID 144752476
acetonitrile;12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;ethane;N-ethylpropan-1-amine;methane
CID 144752470
2-[(3R)-12-[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide
CID 86343750
N-cyclopentyl-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide
CID 112776080
2,2-difluoropropanoic acid;N,N-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexan-1-amine;ethane
CID 144752432
12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;ethane;2-hydroxypropanenitrile;morpholine
CID 144752416
N-(2-amino-2-oxoethyl)-2-[(3R)-12-[4-(methylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;hydrochloride
CID 86695098

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohexyloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetamide?
The IUPAC name of 2-(4-cyclohexyloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetamide (CID 123690672) is 2-(4-cyclohexyloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetamide.
What is the SMILES notation for 2-(4-cyclohexyloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetamide?
The canonical SMILES for 2-(4-cyclohexyloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetamide is NC(=O)CC1CCc2sc3ncnc(OC4CCCCC4)c3c2C1.
What is the InChIKey of 2-(4-cyclohexyloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetamide?
The InChIKey is SIYHZUXBXUVGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c19-15(22)9-11-6-7-14-13(8-11)16-17(20-10-21-18(16)24-14)23-12-4-2-1-3-5-12/h10-12H,1-9H2,(H2,19,22).
What are the key properties of 2-(4-cyclohexyloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetamide?
2-(4-cyclohexyloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetamide has a molecular weight of 345.47 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohexyloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetamide is sourced from PubChem (CID 123690672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).