9-(4-chlorophenyl)-14-(1-oxo-1-piperidin-1-ylpropan-2-yl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

C27H28ClN3O4S2 — CID 18861818

IUPAC9-(4-chlorophenyl)-14-(1-oxo-1-piperidin-1-ylpropan-2-yl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
SMILESCC(C(=O)N1CCCCC1)N1C(=O)C2C3CC(C2C1=O)C1C(c2ccc(Cl)cc2)c2sc(=O)[nH]c2SC31
InChIInChI=1S/C27H28ClN3O4S2/c1-12(24(32)30-9-3-2-4-10-30)31-25(33)19-15-11-16(20(19)26(31)34)21-18(15)17(13-5-7-14(28)8-6-13)22-23(36-21)29-27(35)37-22/h5-8,12,15-21H,2-4,9-11H2,1H3,(H,29,35)
InChIKeyCXRXNFAQSUJEKO-UHFFFAOYSA-N
MW558.13 g/mol
LogP3.96
Rot. Bonds3

About 9-(4-chlorophenyl)-14-(1-oxo-1-piperidin-1-ylpropan-2-yl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

9-(4-chlorophenyl)-14-(1-oxo-1-piperidin-1-ylpropan-2-yl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (PubChem CID 18861818) has the molecular formula C27H28ClN3O4S2 and a molecular weight of 558.13 g/mol. Its IUPAC name is 9-(4-chlorophenyl)-14-(1-oxo-1-piperidin-1-ylpropan-2-yl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

Molecular Properties

Compound Name9-(4-chlorophenyl)-14-(1-oxo-1-piperidin-1-ylpropan-2-yl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
PubChem CID18861818
Molecular FormulaC27H28ClN3O4S2
Molecular Weight558.13 g/mol
Exact Mass557.12
IUPAC Name9-(4-chlorophenyl)-14-(1-oxo-1-piperidin-1-ylpropan-2-yl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
SMILESCC(C(=O)N1CCCCC1)N1C(=O)C2C3CC(C2C1=O)C1C(c2ccc(Cl)cc2)c2sc(=O)[nH]c2SC31
InChIInChI=1S/C27H28ClN3O4S2/c1-12(24(32)30-9-3-2-4-10-30)31-25(33)19-15-11-16(20(19)26(31)34)21-18(15)17(13-5-7-14(28)8-6-13)22-23(36-21)29-27(35)37-22/h5-8,12,15-21H,2-4,9-11H2,1H3,(H,29,35)
InChIKeyCXRXNFAQSUJEKO-UHFFFAOYSA-N
XLogP3.96
TPSA90.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.13
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(4-chlorophenyl)-14-(1-oxo-1-piperidin-1-ylpropan-2-yl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?
The IUPAC name of 9-(4-chlorophenyl)-14-(1-oxo-1-piperidin-1-ylpropan-2-yl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 18861818) is 9-(4-chlorophenyl)-14-(1-oxo-1-piperidin-1-ylpropan-2-yl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.
What is the SMILES notation for 9-(4-chlorophenyl)-14-(1-oxo-1-piperidin-1-ylpropan-2-yl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?
The canonical SMILES for 9-(4-chlorophenyl)-14-(1-oxo-1-piperidin-1-ylpropan-2-yl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is CC(C(=O)N1CCCCC1)N1C(=O)C2C3CC(C2C1=O)C1C(c2ccc(Cl)cc2)c2sc(=O)[nH]c2SC31.
What is the InChIKey of 9-(4-chlorophenyl)-14-(1-oxo-1-piperidin-1-ylpropan-2-yl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?
The InChIKey is CXRXNFAQSUJEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O4S2/c1-12(24(32)30-9-3-2-4-10-30)31-25(33)19-15-11-16(20(19)26(31)34)21-18(15)17(13-5-7-14(28)8-6-13)22-23(36-21)29-27(35)37-22/h5-8,12,15-21H,2-4,9-11H2,1H3,(H,29,35).
What are the key properties of 9-(4-chlorophenyl)-14-(1-oxo-1-piperidin-1-ylpropan-2-yl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?
9-(4-chlorophenyl)-14-(1-oxo-1-piperidin-1-ylpropan-2-yl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione has a molecular weight of 558.13 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chlorophenyl)-14-(1-oxo-1-piperidin-1-ylpropan-2-yl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is sourced from PubChem (CID 18861818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).