(9S)-5-(2-oxo-2-piperidin-1-ylethyl)-9-thiophen-2-yl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one

C22H26N2O2S3 — CID 16636617

IUPAC(9S)-5-(2-oxo-2-piperidin-1-ylethyl)-9-thiophen-2-yl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
SMILESO=C(Cn1c2c(sc1=O)C(c1cccs1)C1C3CCC(C3)C1S2)N1CCCCC1
InChIInChI=1S/C22H26N2O2S3/c25-16(23-8-2-1-3-9-23)12-24-21-20(29-22(24)26)18(15-5-4-10-27-15)17-13-6-7-14(11-13)19(17)28-21/h4-5,10,13-14,17-19H,1-3,6-9,11-12H2
InChIKeyDGMQKXMLLBAJEN-UHFFFAOYSA-N
MW446.66 g/mol
LogP4.64
Rot. Bonds3

About (9S)-5-(2-oxo-2-piperidin-1-ylethyl)-9-thiophen-2-yl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one

(9S)-5-(2-oxo-2-piperidin-1-ylethyl)-9-thiophen-2-yl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one (PubChem CID 16636617) has the molecular formula C22H26N2O2S3 and a molecular weight of 446.66 g/mol. Its IUPAC name is (9S)-5-(2-oxo-2-piperidin-1-ylethyl)-9-thiophen-2-yl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one.

Molecular Properties

Compound Name(9S)-5-(2-oxo-2-piperidin-1-ylethyl)-9-thiophen-2-yl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
PubChem CID16636617
Molecular FormulaC22H26N2O2S3
Molecular Weight446.66 g/mol
Exact Mass446.12
IUPAC Name(9S)-5-(2-oxo-2-piperidin-1-ylethyl)-9-thiophen-2-yl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
SMILESO=C(Cn1c2c(sc1=O)C(c1cccs1)C1C3CCC(C3)C1S2)N1CCCCC1
InChIInChI=1S/C22H26N2O2S3/c25-16(23-8-2-1-3-9-23)12-24-21-20(29-22(24)26)18(15-5-4-10-27-15)17-13-6-7-14(11-13)19(17)28-21/h4-5,10,13-14,17-19H,1-3,6-9,11-12H2
InChIKeyDGMQKXMLLBAJEN-UHFFFAOYSA-N
XLogP4.64
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.66
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,9R,10S,11S)-5-(2-oxo-2-piperidin-1-ylethyl)-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 19250013
(9R)-9-(furan-2-yl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 43849069
(9S)-9-(2,3-dichlorophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 16636618
(9R)-9-(3-bromophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 43849068
(9S)-9-(4-tert-butylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 16636614
(1S,2R,9R,10S,11S)-9-(4-methoxyphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 19250015
(1S,2R,9R,10S,11S)-9-(3,4-dimethoxyphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 19250014
14-(4-methylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-9-thiophen-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 18859744
(1S,8R,9S)-4-(2-oxo-2-piperidin-1-ylethyl)-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 18862962
(9S)-9-(4-bromophenyl)-5-(2-morpholin-4-yl-2-oxoethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 16636633
(1R,8R,9R)-4-(2-oxo-2-piperidin-1-ylethyl)-8-thiophen-2-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19249480
ethyl 2-[(9S)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetate
CID 16636709

Frequently Asked Questions

What is the IUPAC name of (9S)-5-(2-oxo-2-piperidin-1-ylethyl)-9-thiophen-2-yl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?
The IUPAC name of (9S)-5-(2-oxo-2-piperidin-1-ylethyl)-9-thiophen-2-yl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one (CID 16636617) is (9S)-5-(2-oxo-2-piperidin-1-ylethyl)-9-thiophen-2-yl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one.
What is the SMILES notation for (9S)-5-(2-oxo-2-piperidin-1-ylethyl)-9-thiophen-2-yl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?
The canonical SMILES for (9S)-5-(2-oxo-2-piperidin-1-ylethyl)-9-thiophen-2-yl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one is O=C(Cn1c2c(sc1=O)C(c1cccs1)C1C3CCC(C3)C1S2)N1CCCCC1.
What is the InChIKey of (9S)-5-(2-oxo-2-piperidin-1-ylethyl)-9-thiophen-2-yl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?
The InChIKey is DGMQKXMLLBAJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S3/c25-16(23-8-2-1-3-9-23)12-24-21-20(29-22(24)26)18(15-5-4-10-27-15)17-13-6-7-14(11-13)19(17)28-21/h4-5,10,13-14,17-19H,1-3,6-9,11-12H2.
What are the key properties of (9S)-5-(2-oxo-2-piperidin-1-ylethyl)-9-thiophen-2-yl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?
(9S)-5-(2-oxo-2-piperidin-1-ylethyl)-9-thiophen-2-yl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one has a molecular weight of 446.66 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-(2-oxo-2-piperidin-1-ylethyl)-9-thiophen-2-yl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one is sourced from PubChem (CID 16636617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).