1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone

C16H23N3O4S2 — CID 119071166

IUPAC1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
SMILESCc1nnc(SCC(=O)N2C[C@H]3COCC[C@@]3(O)[C@@H]3COCC[C@@H]32)s1
InChIInChI=1S/C16H23N3O4S2/c1-10-17-18-15(25-10)24-9-14(20)19-6-11-7-23-5-3-16(11,21)12-8-22-4-2-13(12)19/h11-13,21H,2-9H2,1H3/t11-,12+,13-,16-/m0/s1
InChIKeyDPCLMFLUHFROFW-ZWUHOBOKSA-N
MW385.51 g/mol
LogP0.95
Rot. Bonds3

About 1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone

1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (PubChem CID 119071166) has the molecular formula C16H23N3O4S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
PubChem CID119071166
Molecular FormulaC16H23N3O4S2
Molecular Weight385.51 g/mol
Exact Mass385.11
IUPAC Name1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
SMILESCc1nnc(SCC(=O)N2C[C@H]3COCC[C@@]3(O)[C@@H]3COCC[C@@H]32)s1
InChIInChI=1S/C16H23N3O4S2/c1-10-17-18-15(25-10)24-9-14(20)19-6-11-7-23-5-3-16(11,21)12-8-22-4-2-13(12)19/h11-13,21H,2-9H2,1H3/t11-,12+,13-,16-/m0/s1
InChIKeyDPCLMFLUHFROFW-ZWUHOBOKSA-N
XLogP0.95
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone with MolForge

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Related Compounds

1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(2-methylphenyl)sulfanylethanone
CID 118776999
1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanone
CID 118769767
1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 118767641
1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
CID 118763939
(3,5-dimethylimidazol-4-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone
CID 118769125
(2-amino-4-methylpyrimidin-5-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone
CID 118761133
2-(2-chlorophenyl)-1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]ethanone
CID 118782338
(1S,2S,7S,10S)-N-benzyl-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide
CID 118785001
1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 171915834
6-ethyl-4-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carbonyl]-1H-pyridin-2-one
CID 118766140
(1S,2S,7S,10S)-N-(4-ethoxyphenyl)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide
CID 118782805
(1S,2S,7S,10S)-1-hydroxy-N-(2-phenylethyl)-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide
CID 118768897

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (CID 119071166) is 1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is Cc1nnc(SCC(=O)N2C[C@H]3COCC[C@@]3(O)[C@@H]3COCC[C@@H]32)s1.
What is the InChIKey of 1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The InChIKey is DPCLMFLUHFROFW-ZWUHOBOKSA-N. The full InChI is InChI=1S/C16H23N3O4S2/c1-10-17-18-15(25-10)24-9-14(20)19-6-11-7-23-5-3-16(11,21)12-8-22-4-2-13(12)19/h11-13,21H,2-9H2,1H3/t11-,12+,13-,16-/m0/s1.
What are the key properties of 1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone has a molecular weight of 385.51 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 119071166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).