2-[(4-amino-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide

C57H81N15O3S6 — CID 159895216

IUPAC2-[(4-amino-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide
SMILESCC1CCCc2sc3nc(SCC(=O)NCCN4CCCCC4)nc(N)c3c21.Nc1nc(SCC(=O)NCCN2CCCCC2)nc2sc3c(c12)CCC3.Nc1nc(SCC(=O)NCCN2CCCCC2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C20H29N5OS2.C19H27N5OS2.C18H25N5OS2/c1-13-6-5-7-14-16(13)17-18(21)23-20(24-19(17)28-14)27-12-15(26)22-8-11-25-9-3-2-4-10-25;20-17-16-13-6-2-3-7-14(13)27-18(16)23-19(22-17)26-12-15(25)21-8-11-24-9-4-1-5-10-24;19-16-15-12-5-4-6-13(12)26-17(15)22-18(21-16)25-11-14(24)20-7-10-23-8-2-1-3-9-23/h13H,2-12H2,1H3,(H,22,26)(H2,21,23,24);1-12H2,(H,21,25)(H2,20,22,23);1-11H2,(H,20,24)(H2,19,21,22)
InChIKeyNVGGMXFVQOCSSB-UHFFFAOYSA-N
MW1216.78 g/mol
LogP8.71
Rot. Bonds18

About 2-[(4-amino-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide

2-[(4-amino-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide (PubChem CID 159895216) has the molecular formula C57H81N15O3S6 and a molecular weight of 1216.78 g/mol. Its IUPAC name is 2-[(4-amino-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide
PubChem CID159895216
Molecular FormulaC57H81N15O3S6
Molecular Weight1216.78 g/mol
Exact Mass1215.50
IUPAC Name2-[(4-amino-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide
SMILESCC1CCCc2sc3nc(SCC(=O)NCCN4CCCCC4)nc(N)c3c21.Nc1nc(SCC(=O)NCCN2CCCCC2)nc2sc3c(c12)CCC3.Nc1nc(SCC(=O)NCCN2CCCCC2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C20H29N5OS2.C19H27N5OS2.C18H25N5OS2/c1-13-6-5-7-14-16(13)17-18(21)23-20(24-19(17)28-14)27-12-15(26)22-8-11-25-9-3-2-4-10-25;20-17-16-13-6-2-3-7-14(13)27-18(16)23-19(22-17)26-12-15(25)21-8-11-24-9-4-1-5-10-24;19-16-15-12-5-4-6-13(12)26-17(15)22-18(21-16)25-11-14(24)20-7-10-23-8-2-1-3-9-23/h13H,2-12H2,1H3,(H,22,26)(H2,21,23,24);1-12H2,(H,21,25)(H2,20,22,23);1-11H2,(H,20,24)(H2,19,21,22)
InChIKeyNVGGMXFVQOCSSB-UHFFFAOYSA-N
XLogP8.71
TPSA252.42 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001216.78
LogP ≤ 58.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Analyze 2-[(4-amino-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide?
The IUPAC name of 2-[(4-amino-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide (CID 159895216) is 2-[(4-amino-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide.
What is the SMILES notation for 2-[(4-amino-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide?
The canonical SMILES for 2-[(4-amino-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide is CC1CCCc2sc3nc(SCC(=O)NCCN4CCCCC4)nc(N)c3c21.Nc1nc(SCC(=O)NCCN2CCCCC2)nc2sc3c(c12)CCC3.Nc1nc(SCC(=O)NCCN2CCCCC2)nc2sc3c(c12)CCCC3.
What is the InChIKey of 2-[(4-amino-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide?
The InChIKey is NVGGMXFVQOCSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5OS2.C19H27N5OS2.C18H25N5OS2/c1-13-6-5-7-14-16(13)17-18(21)23-20(24-19(17)28-14)27-12-15(26)22-8-11-25-9-3-2-4-10-25;20-17-16-13-6-2-3-7-14(13)27-18(16)23-19(22-17)26-12-15(25)21-8-11-24-9-4-1-5-10-24;19-16-15-12-5-4-6-13(12)26-17(15)22-18(21-16)25-11-14(24)20-7-10-23-8-2-1-3-9-23/h13H,2-12H2,1H3,(H,22,26)(H2,21,23,24);1-12H2,(H,21,25)(H2,20,22,23);1-11H2,(H,20,24)(H2,19,21,22).
What are the key properties of 2-[(4-amino-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide?
2-[(4-amino-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide has a molecular weight of 1216.78 g/mol, XLogP of 8.71, 18 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide;2-[(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide is sourced from PubChem (CID 159895216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).