2-[(9S)-7-benzyl-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide

C21H21N3O2S — CID 57388845

IUPAC2-[(9S)-7-benzyl-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide
SMILESCc1noc2c1-c1sc(C)c(C)c1C(Cc1ccccc1)=N[C@H]2CC(N)=O
InChIInChI=1S/C21H21N3O2S/c1-11-13(3)27-21-18(11)15(9-14-7-5-4-6-8-14)23-16(10-17(22)25)20-19(21)12(2)24-26-20/h4-8,16H,9-10H2,1-3H3,(H2,22,25)/t16-/m0/s1
InChIKeyKGVGAGNNCQMVOM-INIZCTEOSA-N
MW379.49 g/mol
LogP4.29
Rot. Bonds4

About 2-[(9S)-7-benzyl-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide

2-[(9S)-7-benzyl-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide (PubChem CID 57388845) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 2-[(9S)-7-benzyl-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide.

Molecular Properties

Compound Name2-[(9S)-7-benzyl-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide
PubChem CID57388845
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name2-[(9S)-7-benzyl-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide
SMILESCc1noc2c1-c1sc(C)c(C)c1C(Cc1ccccc1)=N[C@H]2CC(N)=O
InChIInChI=1S/C21H21N3O2S/c1-11-13(3)27-21-18(11)15(9-14-7-5-4-6-8-14)23-16(10-17(22)25)20-19(21)12(2)24-26-20/h4-8,16H,9-10H2,1-3H3,(H2,22,25)/t16-/m0/s1
InChIKeyKGVGAGNNCQMVOM-INIZCTEOSA-N
XLogP4.29
TPSA81.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(9S)-7-benzyl-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-7-benzyl-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide?
The IUPAC name of 2-[(9S)-7-benzyl-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide (CID 57388845) is 2-[(9S)-7-benzyl-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide.
What is the SMILES notation for 2-[(9S)-7-benzyl-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide?
The canonical SMILES for 2-[(9S)-7-benzyl-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide is Cc1noc2c1-c1sc(C)c(C)c1C(Cc1ccccc1)=N[C@H]2CC(N)=O.
What is the InChIKey of 2-[(9S)-7-benzyl-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide?
The InChIKey is KGVGAGNNCQMVOM-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-11-13(3)27-21-18(11)15(9-14-7-5-4-6-8-14)23-16(10-17(22)25)20-19(21)12(2)24-26-20/h4-8,16H,9-10H2,1-3H3,(H2,22,25)/t16-/m0/s1.
What are the key properties of 2-[(9S)-7-benzyl-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide?
2-[(9S)-7-benzyl-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide has a molecular weight of 379.49 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S)-7-benzyl-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide is sourced from PubChem (CID 57388845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).