(2S,4R)-N-[[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methyl]-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide

C26H28N2O3S — CID 11525196

IUPAC(2S,4R)-N-[[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methyl]-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide
SMILESCOc1cc(OCc2ccccn2)ccc1CNC(=O)c1sc(C)c2c1C[C@@H]1[C@H]2C1(C)C
InChIInChI=1S/C26H28N2O3S/c1-15-22-19(12-20-23(22)26(20,2)3)24(32-15)25(29)28-13-16-8-9-18(11-21(16)30-4)31-14-17-7-5-6-10-27-17/h5-11,20,23H,12-14H2,1-4H3,(H,28,29)/t20-,23-/m1/s1
InChIKeyCASYRRUOZZQHFD-NFBKMPQASA-N
MW448.59 g/mol
LogP5.26
Rot. Bonds7

About (2S,4R)-N-[[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methyl]-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide

(2S,4R)-N-[[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methyl]-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide (PubChem CID 11525196) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is (2S,4R)-N-[[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methyl]-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methyl]-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide
PubChem CID11525196
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC Name(2S,4R)-N-[[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methyl]-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide
SMILESCOc1cc(OCc2ccccn2)ccc1CNC(=O)c1sc(C)c2c1C[C@@H]1[C@H]2C1(C)C
InChIInChI=1S/C26H28N2O3S/c1-15-22-19(12-20-23(22)26(20,2)3)24(32-15)25(29)28-13-16-8-9-18(11-21(16)30-4)31-14-17-7-5-6-10-27-17/h5-11,20,23H,12-14H2,1-4H3,(H,28,29)/t20-,23-/m1/s1
InChIKeyCASYRRUOZZQHFD-NFBKMPQASA-N
XLogP5.26
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,4R)-N-[[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methyl]-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide with MolForge

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Related Compounds

(2S,4R)-N-[(2-methoxy-4-propoxyphenyl)methyl]-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide
CID 11689848
(2S,4R)-N-[[4-[(2S)-2,3-dihydroxypropoxy]-2-methoxyphenyl]methyl]-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide
CID 11633389
(2S,4R)-N-[[2-chloro-4-[(2R)-2,3-dihydroxypropoxy]phenyl]methyl]-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide
CID 11618956
3-[4-[(2S)-2,3-dihydroxypropoxy]-2-methoxyphenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one
CID 11568175
(5S)-N-[(2,4-dimethoxyphenyl)methyl]-1-methyl-5-propan-2-yl-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide
CID 143171962
(2S,4S)-N-[[4-[(2S)-2,3-dihydroxypropoxy]-2-methoxyphenyl]methyl]-9-methyl-3-propan-2-yl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide
CID 143171815
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 23654864
(2-methoxy-4-phenylmethoxyphenyl)methylcarbamic acid
CID 68757706
5-(4-methoxyanilino)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
CID 109234998
2-methoxy-5-methyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide
CID 55709278
N-[(2,4-dimethoxyphenyl)methyl]-4-phenylbenzamide
CID 46590205
N-[(2,4-dimethoxyphenyl)methyl]-4-[(2-phenylpyrimidin-4-yl)amino]benzamide
CID 53078371

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methyl]-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide?
The IUPAC name of (2S,4R)-N-[[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methyl]-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide (CID 11525196) is (2S,4R)-N-[[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methyl]-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methyl]-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide?
The canonical SMILES for (2S,4R)-N-[[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methyl]-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide is COc1cc(OCc2ccccn2)ccc1CNC(=O)c1sc(C)c2c1C[C@@H]1[C@H]2C1(C)C.
What is the InChIKey of (2S,4R)-N-[[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methyl]-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide?
The InChIKey is CASYRRUOZZQHFD-NFBKMPQASA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-15-22-19(12-20-23(22)26(20,2)3)24(32-15)25(29)28-13-16-8-9-18(11-21(16)30-4)31-14-17-7-5-6-10-27-17/h5-11,20,23H,12-14H2,1-4H3,(H,28,29)/t20-,23-/m1/s1.
What are the key properties of (2S,4R)-N-[[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methyl]-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide?
(2S,4R)-N-[[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methyl]-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide has a molecular weight of 448.59 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methyl]-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene-7-carboxamide is sourced from PubChem (CID 11525196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).