N-[[(9S)-7-(4-chlorophenyl)-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]methyl]acetamide

C21H20ClN3O2S — CID 57344527

IUPACN-[[(9S)-7-(4-chlorophenyl)-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]methyl]acetamide
SMILESCC(=O)NC[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-c2c(C)noc21
InChIInChI=1S/C21H20ClN3O2S/c1-10-12(3)28-21-17(10)19(14-5-7-15(22)8-6-14)24-16(9-23-13(4)26)20-18(21)11(2)25-27-20/h5-8,16H,9H2,1-4H3,(H,23,26)/t16-/m0/s1
InChIKeyMLNSSQJJHZUHDD-INIZCTEOSA-N
MW413.93 g/mol
LogP5.01
Rot. Bonds3

About N-[[(9S)-7-(4-chlorophenyl)-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]methyl]acetamide

N-[[(9S)-7-(4-chlorophenyl)-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]methyl]acetamide (PubChem CID 57344527) has the molecular formula C21H20ClN3O2S and a molecular weight of 413.93 g/mol. Its IUPAC name is N-[[(9S)-7-(4-chlorophenyl)-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]methyl]acetamide.

Molecular Properties

Compound NameN-[[(9S)-7-(4-chlorophenyl)-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]methyl]acetamide
PubChem CID57344527
Molecular FormulaC21H20ClN3O2S
Molecular Weight413.93 g/mol
Exact Mass413.10
IUPAC NameN-[[(9S)-7-(4-chlorophenyl)-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]methyl]acetamide
SMILESCC(=O)NC[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-c2c(C)noc21
InChIInChI=1S/C21H20ClN3O2S/c1-10-12(3)28-21-17(10)19(14-5-7-15(22)8-6-14)24-16(9-23-13(4)26)20-18(21)11(2)25-27-20/h5-8,16H,9H2,1-4H3,(H,23,26)/t16-/m0/s1
InChIKeyMLNSSQJJHZUHDD-INIZCTEOSA-N
XLogP5.01
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.93
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(9S)-7-(4-chlorophenyl)-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]methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(9S)-7-(4-chlorophenyl)-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]methyl]acetamide?
The IUPAC name of N-[[(9S)-7-(4-chlorophenyl)-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]methyl]acetamide (CID 57344527) is N-[[(9S)-7-(4-chlorophenyl)-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]methyl]acetamide.
What is the SMILES notation for N-[[(9S)-7-(4-chlorophenyl)-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]methyl]acetamide?
The canonical SMILES for N-[[(9S)-7-(4-chlorophenyl)-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]methyl]acetamide is CC(=O)NC[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-c2c(C)noc21.
What is the InChIKey of N-[[(9S)-7-(4-chlorophenyl)-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]methyl]acetamide?
The InChIKey is MLNSSQJJHZUHDD-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20ClN3O2S/c1-10-12(3)28-21-17(10)19(14-5-7-15(22)8-6-14)24-16(9-23-13(4)26)20-18(21)11(2)25-27-20/h5-8,16H,9H2,1-4H3,(H,23,26)/t16-/m0/s1.
What are the key properties of N-[[(9S)-7-(4-chlorophenyl)-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]methyl]acetamide?
N-[[(9S)-7-(4-chlorophenyl)-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]methyl]acetamide has a molecular weight of 413.93 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(9S)-7-(4-chlorophenyl)-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]methyl]acetamide is sourced from PubChem (CID 57344527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).