(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

C24H28N2O2S2 — CID 19250013

IUPAC(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
SMILESO=C(Cn1c2c(sc1=O)[C@@H](c1ccccc1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1S2)N1CCCCC1
InChIInChI=1S/C24H28N2O2S2/c27-18(25-11-5-2-6-12-25)14-26-23-22(30-24(26)28)19(15-7-3-1-4-8-15)20-16-9-10-17(13-16)21(20)29-23/h1,3-4,7-8,16-17,19-21H,2,5-6,9-14H2/t16-,17-,19-,20-,21+/m0/s1
InChIKeyMDOCHRWQYVMVNY-JZTRKIHISA-N
MW440.63 g/mol
LogP4.57
Rot. Bonds3

About (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

(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 (PubChem CID 19250013) has the molecular formula C24H28N2O2S2 and a molecular weight of 440.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID19250013
Molecular FormulaC24H28N2O2S2
Molecular Weight440.63 g/mol
Exact Mass440.16
IUPAC Name(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
SMILESO=C(Cn1c2c(sc1=O)[C@@H](c1ccccc1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1S2)N1CCCCC1
InChIInChI=1S/C24H28N2O2S2/c27-18(25-11-5-2-6-12-25)14-26-23-22(30-24(26)28)19(15-7-3-1-4-8-15)20-16-9-10-17(13-16)21(20)29-23/h1,3-4,7-8,16-17,19-21H,2,5-6,9-14H2/t16-,17-,19-,20-,21+/m0/s1
InChIKeyMDOCHRWQYVMVNY-JZTRKIHISA-N
XLogP4.57
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.63
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(1S,2R,9R,10S,11S)-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 19250024
(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
(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
(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
(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
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
(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
(9S)-9-(3-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 16636635
N-(4-chlorophenyl)-2-[(1S,2R,9R,10S,11S)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide
CID 19249923

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(Cn1c2c(sc1=O)[C@@H](c1ccccc1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1S2)N1CCCCC1.
What is the InChIKey of (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?
The InChIKey is MDOCHRWQYVMVNY-JZTRKIHISA-N. The full InChI is InChI=1S/C24H28N2O2S2/c27-18(25-11-5-2-6-12-25)14-26-23-22(30-24(26)28)19(15-7-3-1-4-8-15)20-16-9-10-17(13-16)21(20)29-23/h1,3-4,7-8,16-17,19-21H,2,5-6,9-14H2/t16-,17-,19-,20-,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 440.63 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 19250013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).