[(3S,3aS,7E)-3-(4-morpholin-4-ylphenyl)-7-[(4-morpholin-4-ylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone

C33H37N5O3S — CID 40736037

IUPAC[(3S,3aS,7E)-3-(4-morpholin-4-ylphenyl)-7-[(4-morpholin-4-ylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
SMILESCc1ncsc1C(=O)N1N=C2/C(=C/c3ccc(N4CCOCC4)cc3)CCC[C@H]2[C@H]1c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C33H37N5O3S/c1-23-32(42-22-34-23)33(39)38-31(25-7-11-28(12-8-25)37-15-19-41-20-16-37)29-4-2-3-26(30(29)35-38)21-24-5-9-27(10-6-24)36-13-17-40-18-14-36/h5-12,21-22,29,31H,2-4,13-20H2,1H3/b26-21+/t29-,31-/m1/s1
InChIKeySEZBQIVMXUPAFS-VLBVFKKOSA-N
MW583.76 g/mol
LogP5.56
Rot. Bonds5

About [(3S,3aS,7E)-3-(4-morpholin-4-ylphenyl)-7-[(4-morpholin-4-ylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone

[(3S,3aS,7E)-3-(4-morpholin-4-ylphenyl)-7-[(4-morpholin-4-ylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone (PubChem CID 40736037) has the molecular formula C33H37N5O3S and a molecular weight of 583.76 g/mol. Its IUPAC name is [(3S,3aS,7E)-3-(4-morpholin-4-ylphenyl)-7-[(4-morpholin-4-ylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[(3S,3aS,7E)-3-(4-morpholin-4-ylphenyl)-7-[(4-morpholin-4-ylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
PubChem CID40736037
Molecular FormulaC33H37N5O3S
Molecular Weight583.76 g/mol
Exact Mass583.26
IUPAC Name[(3S,3aS,7E)-3-(4-morpholin-4-ylphenyl)-7-[(4-morpholin-4-ylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
SMILESCc1ncsc1C(=O)N1N=C2/C(=C/c3ccc(N4CCOCC4)cc3)CCC[C@H]2[C@H]1c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C33H37N5O3S/c1-23-32(42-22-34-23)33(39)38-31(25-7-11-28(12-8-25)37-15-19-41-20-16-37)29-4-2-3-26(30(29)35-38)21-24-5-9-27(10-6-24)36-13-17-40-18-14-36/h5-12,21-22,29,31H,2-4,13-20H2,1H3/b26-21+/t29-,31-/m1/s1
InChIKeySEZBQIVMXUPAFS-VLBVFKKOSA-N
XLogP5.56
TPSA70.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.76
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

[(3S,3aR,7Z)-3-(4-morpholin-4-ylphenyl)-7-[(4-morpholin-4-ylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 124585443
[(3S,3aR,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 40737839
[(3S,3aS,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 40737991
[(3R,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 93009123
[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 3429317
[(3R,3aR,7Z)-3-(4-morpholin-4-ylphenyl)-7-[(4-morpholin-4-ylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 99695335
[3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 3436000
[(3S,3aR,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 97354529
1-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
CID 56697609
[3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methylphenyl)methanone
CID 3350463
[(3R,3aR,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone
CID 40733119
2-[3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzoic acid
CID 3497527

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,7E)-3-(4-morpholin-4-ylphenyl)-7-[(4-morpholin-4-ylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [(3S,3aS,7E)-3-(4-morpholin-4-ylphenyl)-7-[(4-morpholin-4-ylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone (CID 40736037) is [(3S,3aS,7E)-3-(4-morpholin-4-ylphenyl)-7-[(4-morpholin-4-ylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [(3S,3aS,7E)-3-(4-morpholin-4-ylphenyl)-7-[(4-morpholin-4-ylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [(3S,3aS,7E)-3-(4-morpholin-4-ylphenyl)-7-[(4-morpholin-4-ylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone is Cc1ncsc1C(=O)N1N=C2/C(=C/c3ccc(N4CCOCC4)cc3)CCC[C@H]2[C@H]1c1ccc(N2CCOCC2)cc1.
What is the InChIKey of [(3S,3aS,7E)-3-(4-morpholin-4-ylphenyl)-7-[(4-morpholin-4-ylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
The InChIKey is SEZBQIVMXUPAFS-VLBVFKKOSA-N. The full InChI is InChI=1S/C33H37N5O3S/c1-23-32(42-22-34-23)33(39)38-31(25-7-11-28(12-8-25)37-15-19-41-20-16-37)29-4-2-3-26(30(29)35-38)21-24-5-9-27(10-6-24)36-13-17-40-18-14-36/h5-12,21-22,29,31H,2-4,13-20H2,1H3/b26-21+/t29-,31-/m1/s1.
What are the key properties of [(3S,3aS,7E)-3-(4-morpholin-4-ylphenyl)-7-[(4-morpholin-4-ylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
[(3S,3aS,7E)-3-(4-morpholin-4-ylphenyl)-7-[(4-morpholin-4-ylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone has a molecular weight of 583.76 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,7E)-3-(4-morpholin-4-ylphenyl)-7-[(4-morpholin-4-ylphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 40736037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).