(1R,2S,8R,9S)-11-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-8-(thiomorpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C20H29N5O3S — CID 171388671

IUPAC(1R,2S,8R,9S)-11-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-8-(thiomorpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCc1nnc(CN2C[C@H]3C[C@@H](C2)[C@H](C(=O)N2CCSCC2)N2C(=O)CCC[C@@H]32)o1
InChIInChI=1S/C20H29N5O3S/c1-13-21-22-17(28-13)12-23-10-14-9-15(11-23)19(20(27)24-5-7-29-8-6-24)25-16(14)3-2-4-18(25)26/h14-16,19H,2-12H2,1H3/t14-,15+,16+,19-/m1/s1
InChIKeyRIHBKIKDDSSBLJ-PASDCYSWSA-N
MW419.55 g/mol
LogP1.15
Rot. Bonds3

About (1R,2S,8R,9S)-11-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-8-(thiomorpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,8R,9S)-11-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-8-(thiomorpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 171388671) has the molecular formula C20H29N5O3S and a molecular weight of 419.55 g/mol. Its IUPAC name is (1R,2S,8R,9S)-11-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-8-(thiomorpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8R,9S)-11-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-8-(thiomorpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID171388671
Molecular FormulaC20H29N5O3S
Molecular Weight419.55 g/mol
Exact Mass419.20
IUPAC Name(1R,2S,8R,9S)-11-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-8-(thiomorpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCc1nnc(CN2C[C@H]3C[C@@H](C2)[C@H](C(=O)N2CCSCC2)N2C(=O)CCC[C@@H]32)o1
InChIInChI=1S/C20H29N5O3S/c1-13-21-22-17(28-13)12-23-10-14-9-15(11-23)19(20(27)24-5-7-29-8-6-24)25-16(14)3-2-4-18(25)26/h14-16,19H,2-12H2,1H3/t14-,15+,16+,19-/m1/s1
InChIKeyRIHBKIKDDSSBLJ-PASDCYSWSA-N
XLogP1.15
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1R,2S,8R,9S)-11-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-8-(thiomorpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Related Compounds

(1R,2S,8R,9S)-11-(6-methylpyridazin-3-yl)-8-(thiomorpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171909546
(1S,2S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-[(4-methyl-1,2,4-triazol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171991991
(1S,2S,8R,9R)-11-(2-imidazol-1-ylethyl)-8-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171991961
(1R,2S,8R,9S)-N,N-dimethyl-6-oxo-11-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171388521
(1R,2S,8R,9S)-11-(5-chloro-2-pyridinyl)-8-(morpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171911993
[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]morpholin-2-yl]-piperidin-1-ylmethanone
CID 146078314
(1S,2S,8R,9R)-11-[2-(4-fluorophenyl)ethyl]-8-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171992012
(1S,2S,8R,9R)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-11-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171992328
cyclopentyl-[4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]methanone
CID 110395704
(1R,2S,8R,9S)-11-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171385235
2-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]azetidin-3-yl]propanoic acid
CID 116683828
(1R,2S,8R,9S)-11-(2,1,3-benzoxadiazol-4-ylmethyl)-N-cyclopropyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171914391

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8R,9S)-11-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-8-(thiomorpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8R,9S)-11-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-8-(thiomorpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 171388671) is (1R,2S,8R,9S)-11-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-8-(thiomorpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8R,9S)-11-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-8-(thiomorpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8R,9S)-11-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-8-(thiomorpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is Cc1nnc(CN2C[C@H]3C[C@@H](C2)[C@H](C(=O)N2CCSCC2)N2C(=O)CCC[C@@H]32)o1.
What is the InChIKey of (1R,2S,8R,9S)-11-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-8-(thiomorpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is RIHBKIKDDSSBLJ-PASDCYSWSA-N. The full InChI is InChI=1S/C20H29N5O3S/c1-13-21-22-17(28-13)12-23-10-14-9-15(11-23)19(20(27)24-5-7-29-8-6-24)25-16(14)3-2-4-18(25)26/h14-16,19H,2-12H2,1H3/t14-,15+,16+,19-/m1/s1.
What are the key properties of (1R,2S,8R,9S)-11-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-8-(thiomorpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8R,9S)-11-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-8-(thiomorpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 419.55 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8R,9S)-11-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-8-(thiomorpholine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 171388671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).