(10R)-5-chloro-10-ethyl-N-[(4-methylsulfanylphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide

C21H21ClN2O2S — CID 95055502

IUPAC(10R)-5-chloro-10-ethyl-N-[(4-methylsulfanylphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
SMILESCC[C@@H]1Cn2c(C(=O)NCc3ccc(SC)cc3)cc3c(Cl)ccc(c32)O1
InChIInChI=1S/C21H21ClN2O2S/c1-3-14-12-24-18(10-16-17(22)8-9-19(26-14)20(16)24)21(25)23-11-13-4-6-15(27-2)7-5-13/h4-10,14H,3,11-12H2,1-2H3,(H,23,25)/t14-/m1/s1
InChIKeyMKCSOSJTXVFAKC-CQSZACIVSA-N
MW400.93 g/mol
LogP5.12
Rot. Bonds5

About (10R)-5-chloro-10-ethyl-N-[(4-methylsulfanylphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide

(10R)-5-chloro-10-ethyl-N-[(4-methylsulfanylphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide (PubChem CID 95055502) has the molecular formula C21H21ClN2O2S and a molecular weight of 400.93 g/mol. Its IUPAC name is (10R)-5-chloro-10-ethyl-N-[(4-methylsulfanylphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide.

Molecular Properties

Compound Name(10R)-5-chloro-10-ethyl-N-[(4-methylsulfanylphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
PubChem CID95055502
Molecular FormulaC21H21ClN2O2S
Molecular Weight400.93 g/mol
Exact Mass400.10
IUPAC Name(10R)-5-chloro-10-ethyl-N-[(4-methylsulfanylphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
SMILESCC[C@@H]1Cn2c(C(=O)NCc3ccc(SC)cc3)cc3c(Cl)ccc(c32)O1
InChIInChI=1S/C21H21ClN2O2S/c1-3-14-12-24-18(10-16-17(22)8-9-19(26-14)20(16)24)21(25)23-11-13-4-6-15(27-2)7-5-13/h4-10,14H,3,11-12H2,1-2H3,(H,23,25)/t14-/m1/s1
InChIKeyMKCSOSJTXVFAKC-CQSZACIVSA-N
XLogP5.12
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.93
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (10R)-5-chloro-10-ethyl-N-[(4-methylsulfanylphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (10R)-5-chloro-10-ethyl-N-[(4-methylsulfanylphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
The IUPAC name of (10R)-5-chloro-10-ethyl-N-[(4-methylsulfanylphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide (CID 95055502) is (10R)-5-chloro-10-ethyl-N-[(4-methylsulfanylphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide.
What is the SMILES notation for (10R)-5-chloro-10-ethyl-N-[(4-methylsulfanylphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
The canonical SMILES for (10R)-5-chloro-10-ethyl-N-[(4-methylsulfanylphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide is CC[C@@H]1Cn2c(C(=O)NCc3ccc(SC)cc3)cc3c(Cl)ccc(c32)O1.
What is the InChIKey of (10R)-5-chloro-10-ethyl-N-[(4-methylsulfanylphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
The InChIKey is MKCSOSJTXVFAKC-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21ClN2O2S/c1-3-14-12-24-18(10-16-17(22)8-9-19(26-14)20(16)24)21(25)23-11-13-4-6-15(27-2)7-5-13/h4-10,14H,3,11-12H2,1-2H3,(H,23,25)/t14-/m1/s1.
What are the key properties of (10R)-5-chloro-10-ethyl-N-[(4-methylsulfanylphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
(10R)-5-chloro-10-ethyl-N-[(4-methylsulfanylphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide has a molecular weight of 400.93 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-5-chloro-10-ethyl-N-[(4-methylsulfanylphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide is sourced from PubChem (CID 95055502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).