ethyl 1-[2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetyl]piperidine-4-carboxylate

C19H25N3O4S — CID 27646252

IUPACethyl 1-[2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C[C@@H]2CSc3nc4c(c(=O)n32)CCC4)CC1
InChIInChI=1S/C19H25N3O4S/c1-2-26-18(25)12-6-8-21(9-7-12)16(23)10-13-11-27-19-20-15-5-3-4-14(15)17(24)22(13)19/h12-13H,2-11H2,1H3/t13-/m1/s1
InChIKeyGGSVEDPFTADANJ-CYBMUJFWSA-N
MW391.49 g/mol
LogP1.57
Rot. Bonds4

About ethyl 1-[2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetyl]piperidine-4-carboxylate

ethyl 1-[2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetyl]piperidine-4-carboxylate (PubChem CID 27646252) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is ethyl 1-[2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetyl]piperidine-4-carboxylate
PubChem CID27646252
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Nameethyl 1-[2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C[C@@H]2CSc3nc4c(c(=O)n32)CCC4)CC1
InChIInChI=1S/C19H25N3O4S/c1-2-26-18(25)12-6-8-21(9-7-12)16(23)10-13-11-27-19-20-15-5-3-4-14(15)17(24)22(13)19/h12-13H,2-11H2,1H3/t13-/m1/s1
InChIKeyGGSVEDPFTADANJ-CYBMUJFWSA-N
XLogP1.57
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetyl]piperidine-4-carboxylate with MolForge

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Related Compounds

12-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
CID 90586544
(3S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one
CID 42065675
(12R)-12-[2-[(3S)-3-(4-fluorophenyl)azepan-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
CID 99873275
12-[2-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
CID 121113890
N-[5-[2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide
CID 90531068
12-[2-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
CID 90641447
ethyl 1-[2-(6-tert-butyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]piperidine-3-carboxylate
CID 16858862
(3S)-3-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42478273
ethyl 1-[2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]piperidine-3-carboxylate
CID 16859094
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-(5-oxo-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-3-yl)acetamide
CID 121122828
methyl 1-[2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetyl]piperidine-4-carboxylate
CID 16859096
4-[3-[[2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetyl]amino]prop-1-ynyl]benzamide
CID 90549708

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetyl]piperidine-4-carboxylate (CID 27646252) is ethyl 1-[2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C[C@@H]2CSc3nc4c(c(=O)n32)CCC4)CC1.
What is the InChIKey of ethyl 1-[2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetyl]piperidine-4-carboxylate?
The InChIKey is GGSVEDPFTADANJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-2-26-18(25)12-6-8-21(9-7-12)16(23)10-13-11-27-19-20-15-5-3-4-14(15)17(24)22(13)19/h12-13H,2-11H2,1H3/t13-/m1/s1.
What are the key properties of ethyl 1-[2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetyl]piperidine-4-carboxylate has a molecular weight of 391.49 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 27646252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).