1-(3-methylpiperidin-1-yl)-2-[[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone

C26H31N3OS2 — CID 3197495

IUPAC1-(3-methylpiperidin-1-yl)-2-[[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone
SMILESCC1CCCN(C(=O)CSc2nc(CCc3ccccc3)nc3sc4c(c23)CCCC4)C1
InChIInChI=1S/C26H31N3OS2/c1-18-8-7-15-29(16-18)23(30)17-31-25-24-20-11-5-6-12-21(20)32-26(24)28-22(27-25)14-13-19-9-3-2-4-10-19/h2-4,9-10,18H,5-8,11-17H2,1H3
InChIKeyIWEGDWHCQIHWPT-UHFFFAOYSA-N
MW465.69 g/mol
LogP5.71
Rot. Bonds6

About 1-(3-methylpiperidin-1-yl)-2-[[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone

1-(3-methylpiperidin-1-yl)-2-[[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone (PubChem CID 3197495) has the molecular formula C26H31N3OS2 and a molecular weight of 465.69 g/mol. Its IUPAC name is 1-(3-methylpiperidin-1-yl)-2-[[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3-methylpiperidin-1-yl)-2-[[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone
PubChem CID3197495
Molecular FormulaC26H31N3OS2
Molecular Weight465.69 g/mol
Exact Mass465.19
IUPAC Name1-(3-methylpiperidin-1-yl)-2-[[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone
SMILESCC1CCCN(C(=O)CSc2nc(CCc3ccccc3)nc3sc4c(c23)CCCC4)C1
InChIInChI=1S/C26H31N3OS2/c1-18-8-7-15-29(16-18)23(30)17-31-25-24-20-11-5-6-12-21(20)32-26(24)28-22(27-25)14-13-19-9-3-2-4-10-19/h2-4,9-10,18H,5-8,11-17H2,1H3
InChIKeyIWEGDWHCQIHWPT-UHFFFAOYSA-N
XLogP5.71
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.69
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(3-methylpiperidin-1-yl)-2-[[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone with MolForge

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Related Compounds

N-(4-acetamidophenyl)-2-[[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 3197490
2-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-phenylethanone
CID 3150661
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]ethanone
CID 2466894
1-[(3S)-3-methylpiperidin-1-yl]-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone
CID 7637521
1-[(3R)-3-methylpiperidin-1-yl]-2-[(7-propan-2-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone
CID 1465964
2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 3486879
1-(4-acetylpiperazin-1-yl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
CID 7887678
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
CID 2612536
10-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-11-(2-phenylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2529574
2-[(7-benzyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 3218880
1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
CID 1374006
1-(3-methylpiperidin-1-yl)-2-phthalazin-1-ylsulfanylethanone
CID 134027362

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylpiperidin-1-yl)-2-[[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3-methylpiperidin-1-yl)-2-[[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone (CID 3197495) is 1-(3-methylpiperidin-1-yl)-2-[[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3-methylpiperidin-1-yl)-2-[[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3-methylpiperidin-1-yl)-2-[[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone is CC1CCCN(C(=O)CSc2nc(CCc3ccccc3)nc3sc4c(c23)CCCC4)C1.
What is the InChIKey of 1-(3-methylpiperidin-1-yl)-2-[[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone?
The InChIKey is IWEGDWHCQIHWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3OS2/c1-18-8-7-15-29(16-18)23(30)17-31-25-24-20-11-5-6-12-21(20)32-26(24)28-22(27-25)14-13-19-9-3-2-4-10-19/h2-4,9-10,18H,5-8,11-17H2,1H3.
What are the key properties of 1-(3-methylpiperidin-1-yl)-2-[[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone?
1-(3-methylpiperidin-1-yl)-2-[[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone has a molecular weight of 465.69 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylpiperidin-1-yl)-2-[[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone is sourced from PubChem (CID 3197495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).