(6S)-6,13-dimethyl-7-[[1-(2-methylsulfanylethyl)triazol-4-yl]methyl]-4-oxa-14-thia-7-azabicyclo[9.3.0]tetradeca-1(11),12-diene

C19H30N4OS2 — CID 170138369

IUPAC(6S)-6,13-dimethyl-7-[[1-(2-methylsulfanylethyl)triazol-4-yl]methyl]-4-oxa-14-thia-7-azabicyclo[9.3.0]tetradeca-1(11),12-diene
SMILESCSCCn1cc(CN2CCCc3cc(C)sc3CCOC[C@@H]2C)nn1
InChIInChI=1S/C19H30N4OS2/c1-15-14-24-9-6-19-17(11-16(2)26-19)5-4-7-22(15)12-18-13-23(21-20-18)8-10-25-3/h11,13,15H,4-10,12,14H2,1-3H3/t15-/m0/s1
InChIKeyRXXYBCVHYCHGNB-HNNXBMFYSA-N
MW394.61 g/mol
LogP3.41
Rot. Bonds5

About (6S)-6,13-dimethyl-7-[[1-(2-methylsulfanylethyl)triazol-4-yl]methyl]-4-oxa-14-thia-7-azabicyclo[9.3.0]tetradeca-1(11),12-diene

(6S)-6,13-dimethyl-7-[[1-(2-methylsulfanylethyl)triazol-4-yl]methyl]-4-oxa-14-thia-7-azabicyclo[9.3.0]tetradeca-1(11),12-diene (PubChem CID 170138369) has the molecular formula C19H30N4OS2 and a molecular weight of 394.61 g/mol. Its IUPAC name is (6S)-6,13-dimethyl-7-[[1-(2-methylsulfanylethyl)triazol-4-yl]methyl]-4-oxa-14-thia-7-azabicyclo[9.3.0]tetradeca-1(11),12-diene.

Molecular Properties

Compound Name(6S)-6,13-dimethyl-7-[[1-(2-methylsulfanylethyl)triazol-4-yl]methyl]-4-oxa-14-thia-7-azabicyclo[9.3.0]tetradeca-1(11),12-diene
PubChem CID170138369
Molecular FormulaC19H30N4OS2
Molecular Weight394.61 g/mol
Exact Mass394.19
IUPAC Name(6S)-6,13-dimethyl-7-[[1-(2-methylsulfanylethyl)triazol-4-yl]methyl]-4-oxa-14-thia-7-azabicyclo[9.3.0]tetradeca-1(11),12-diene
SMILESCSCCn1cc(CN2CCCc3cc(C)sc3CCOC[C@@H]2C)nn1
InChIInChI=1S/C19H30N4OS2/c1-15-14-24-9-6-19-17(11-16(2)26-19)5-4-7-22(15)12-18-13-23(21-20-18)8-10-25-3/h11,13,15H,4-10,12,14H2,1-3H3/t15-/m0/s1
InChIKeyRXXYBCVHYCHGNB-HNNXBMFYSA-N
XLogP3.41
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.61
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (6S)-6,13-dimethyl-7-[[1-(2-methylsulfanylethyl)triazol-4-yl]methyl]-4-oxa-14-thia-7-azabicyclo[9.3.0]tetradeca-1(11),12-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-methyl-4-[[1-[(4-methyl-2-propan-2-yl-1,3-oxazol-5-yl)methyl]triazol-4-yl]methyl]morpholine
CID 139019631
(3R)-4-[[1-[(5-cyclohexyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]methyl]-3-methylmorpholine
CID 167937728
N-[[1-[2-(3-methylmorpholin-4-yl)ethyl]triazol-4-yl]methyl]ethanamine
CID 62420823
(3R)-4-[[1-[(3-chloro-4-pyridinyl)methyl]triazol-4-yl]methyl]-3-methylmorpholine
CID 136585133
(2'S,4R)-2-ethyl-1'-[[1-(3-methoxypropyl)triazol-4-yl]methyl]-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 170126221
(2'S)-2-chloro-2'-methyl-1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169139415
2-[4-[(2,4-dimethylpiperazin-1-yl)methyl]triazol-1-yl]ethanamine
CID 114087137
(2'S,4R)-2-ethyl-2'-methyl-1'-[[1-(1H-1,2,4-triazol-5-ylmethyl)triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169140662
(2'S,4R)-2-ethyl-2'-methyl-1'-[[1-[(2-methyl-1,4-dioxan-2-yl)methyl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169140109
6-[[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]-4-methylmorpholin-3-one
CID 170126699
N-[2-[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]ethyl]-5-methylpyrazine-2-carboxamide
CID 169140391
(2'S,4R)-2-ethyl-1'-[[1-[[4-(methoxymethyl)oxan-4-yl]methyl]triazol-4-yl]methyl]-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 170126166

Frequently Asked Questions

What is the IUPAC name of (6S)-6,13-dimethyl-7-[[1-(2-methylsulfanylethyl)triazol-4-yl]methyl]-4-oxa-14-thia-7-azabicyclo[9.3.0]tetradeca-1(11),12-diene?
The IUPAC name of (6S)-6,13-dimethyl-7-[[1-(2-methylsulfanylethyl)triazol-4-yl]methyl]-4-oxa-14-thia-7-azabicyclo[9.3.0]tetradeca-1(11),12-diene (CID 170138369) is (6S)-6,13-dimethyl-7-[[1-(2-methylsulfanylethyl)triazol-4-yl]methyl]-4-oxa-14-thia-7-azabicyclo[9.3.0]tetradeca-1(11),12-diene.
What is the SMILES notation for (6S)-6,13-dimethyl-7-[[1-(2-methylsulfanylethyl)triazol-4-yl]methyl]-4-oxa-14-thia-7-azabicyclo[9.3.0]tetradeca-1(11),12-diene?
The canonical SMILES for (6S)-6,13-dimethyl-7-[[1-(2-methylsulfanylethyl)triazol-4-yl]methyl]-4-oxa-14-thia-7-azabicyclo[9.3.0]tetradeca-1(11),12-diene is CSCCn1cc(CN2CCCc3cc(C)sc3CCOC[C@@H]2C)nn1.
What is the InChIKey of (6S)-6,13-dimethyl-7-[[1-(2-methylsulfanylethyl)triazol-4-yl]methyl]-4-oxa-14-thia-7-azabicyclo[9.3.0]tetradeca-1(11),12-diene?
The InChIKey is RXXYBCVHYCHGNB-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H30N4OS2/c1-15-14-24-9-6-19-17(11-16(2)26-19)5-4-7-22(15)12-18-13-23(21-20-18)8-10-25-3/h11,13,15H,4-10,12,14H2,1-3H3/t15-/m0/s1.
What are the key properties of (6S)-6,13-dimethyl-7-[[1-(2-methylsulfanylethyl)triazol-4-yl]methyl]-4-oxa-14-thia-7-azabicyclo[9.3.0]tetradeca-1(11),12-diene?
(6S)-6,13-dimethyl-7-[[1-(2-methylsulfanylethyl)triazol-4-yl]methyl]-4-oxa-14-thia-7-azabicyclo[9.3.0]tetradeca-1(11),12-diene has a molecular weight of 394.61 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6,13-dimethyl-7-[[1-(2-methylsulfanylethyl)triazol-4-yl]methyl]-4-oxa-14-thia-7-azabicyclo[9.3.0]tetradeca-1(11),12-diene is sourced from PubChem (CID 170138369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).