4-(4-benzylpiperidine-1-carbonyl)-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one

C27H27N3O2S — CID 15993009

IUPAC4-(4-benzylpiperidine-1-carbonyl)-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one
SMILESO=C(c1cccn2c(=O)c3c4c(sc3nc12)CCCC4)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H27N3O2S/c31-26(29-15-12-19(13-16-29)17-18-7-2-1-3-8-18)21-10-6-14-30-24(21)28-25-23(27(30)32)20-9-4-5-11-22(20)33-25/h1-3,6-8,10,14,19H,4-5,9,11-13,15-17H2
InChIKeyISFKMCGVWMEPFI-UHFFFAOYSA-N
MW457.60 g/mol
LogP4.88
Rot. Bonds3

About 4-(4-benzylpiperidine-1-carbonyl)-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one

4-(4-benzylpiperidine-1-carbonyl)-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one (PubChem CID 15993009) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is 4-(4-benzylpiperidine-1-carbonyl)-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one.

Molecular Properties

Compound Name4-(4-benzylpiperidine-1-carbonyl)-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one
PubChem CID15993009
Molecular FormulaC27H27N3O2S
Molecular Weight457.60 g/mol
Exact Mass457.18
IUPAC Name4-(4-benzylpiperidine-1-carbonyl)-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one
SMILESO=C(c1cccn2c(=O)c3c4c(sc3nc12)CCCC4)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H27N3O2S/c31-26(29-15-12-19(13-16-29)17-18-7-2-1-3-8-18)21-10-6-14-30-24(21)28-25-23(27(30)32)20-9-4-5-11-22(20)33-25/h1-3,6-8,10,14,19H,4-5,9,11-13,15-17H2
InChIKeyISFKMCGVWMEPFI-UHFFFAOYSA-N
XLogP4.88
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(4-benzylpiperidine-1-carbonyl)-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one with MolForge

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Related Compounds

2-(4-benzylpiperidin-1-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
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(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
(4-benzylpiperidin-1-yl)-(1H-indazol-6-yl)methanone
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5-(4-benzylpiperidine-1-carbonyl)-7-(2-hydroxyethyl)-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 3934703
(4-benzylpiperidin-1-yl)-[2-(methylamino)-3-pyridinyl]methanone
CID 84575153
(4-benzylpiperidin-1-yl)-pyridin-3-ylmethanone
CID 669081
[2-(4-benzylpiperidin-1-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 1441062
(4-benzylpiperidin-1-yl)-pyrido[2,3-b]pyrazin-7-ylmethanone
CID 110855826
7-benzyl-5-(4-benzylpiperidine-1-carbonyl)-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 4039122
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
6-(4-benzylpiperidine-1-carbonyl)-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
CID 23825059
2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28690854

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperidine-1-carbonyl)-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one?
The IUPAC name of 4-(4-benzylpiperidine-1-carbonyl)-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one (CID 15993009) is 4-(4-benzylpiperidine-1-carbonyl)-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one.
What is the SMILES notation for 4-(4-benzylpiperidine-1-carbonyl)-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one?
The canonical SMILES for 4-(4-benzylpiperidine-1-carbonyl)-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one is O=C(c1cccn2c(=O)c3c4c(sc3nc12)CCCC4)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 4-(4-benzylpiperidine-1-carbonyl)-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one?
The InChIKey is ISFKMCGVWMEPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S/c31-26(29-15-12-19(13-16-29)17-18-7-2-1-3-8-18)21-10-6-14-30-24(21)28-25-23(27(30)32)20-9-4-5-11-22(20)33-25/h1-3,6-8,10,14,19H,4-5,9,11-13,15-17H2.
What are the key properties of 4-(4-benzylpiperidine-1-carbonyl)-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one?
4-(4-benzylpiperidine-1-carbonyl)-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one has a molecular weight of 457.60 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperidine-1-carbonyl)-17-thia-2,8-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one is sourced from PubChem (CID 15993009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).