6-(2-chlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;2-(3,4-dimethyl-2-thia-5-azabicyclo[5.5.0]dodeca-1(7),3,5,9,11-pentaen-6-yl)phenol;ethane;2-methylidene-N-morpholin-4-ylbut-3-enamide

C54H59ClN6O4S2 — CID 143446609

IUPAC6-(2-chlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;2-(3,4-dimethyl-2-thia-5-azabicyclo[5.5.0]dodeca-1(7),3,5,9,11-pentaen-6-yl)phenol;ethane;2-methylidene-N-morpholin-4-ylbut-3-enamide
SMILESC=CC(=C)C(=O)NN1CCOCC1.CC.CC1=C(C)SC2=C(CC=CC=C2)C(c2ccccc2O)=N1.O=C(NN1CCCCC1)c1ccc2c(c1)N=C(c1ccccc1Cl)c1ccccc1S2
InChIInChI=1S/C25H22ClN3OS.C18H17NOS.C9H14N2O2.C2H6/c26-20-10-4-2-8-18(20)24-19-9-3-5-11-22(19)31-23-13-12-17(16-21(23)27-24)25(30)28-29-14-6-1-7-15-29;1-12-13(2)21-17-11-5-3-4-9-15(17)18(19-12)14-8-6-7-10-16(14)20;1-3-8(2)9(12)10-11-4-6-13-7-5-11;1-2/h2-5,8-13,16H,1,6-7,14-15H2,(H,28,30);3-8,10-11,20H,9H2,1-2H3;3H,1-2,4-7H2,(H,10,12);1-2H3
InChIKeyWEMGJBVRBAEAOS-UHFFFAOYSA-N
MW955.69 g/mol
LogP12.17
Rot. Bonds7

About 6-(2-chlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;2-(3,4-dimethyl-2-thia-5-azabicyclo[5.5.0]dodeca-1(7),3,5,9,11-pentaen-6-yl)phenol;ethane;2-methylidene-N-morpholin-4-ylbut-3-enamide

6-(2-chlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;2-(3,4-dimethyl-2-thia-5-azabicyclo[5.5.0]dodeca-1(7),3,5,9,11-pentaen-6-yl)phenol;ethane;2-methylidene-N-morpholin-4-ylbut-3-enamide (PubChem CID 143446609) has the molecular formula C54H59ClN6O4S2 and a molecular weight of 955.69 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;2-(3,4-dimethyl-2-thia-5-azabicyclo[5.5.0]dodeca-1(7),3,5,9,11-pentaen-6-yl)phenol;ethane;2-methylidene-N-morpholin-4-ylbut-3-enamide.

Molecular Properties

Compound Name6-(2-chlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;2-(3,4-dimethyl-2-thia-5-azabicyclo[5.5.0]dodeca-1(7),3,5,9,11-pentaen-6-yl)phenol;ethane;2-methylidene-N-morpholin-4-ylbut-3-enamide
PubChem CID143446609
Molecular FormulaC54H59ClN6O4S2
Molecular Weight955.69 g/mol
Exact Mass954.37
IUPAC Name6-(2-chlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;2-(3,4-dimethyl-2-thia-5-azabicyclo[5.5.0]dodeca-1(7),3,5,9,11-pentaen-6-yl)phenol;ethane;2-methylidene-N-morpholin-4-ylbut-3-enamide
SMILESC=CC(=C)C(=O)NN1CCOCC1.CC.CC1=C(C)SC2=C(CC=CC=C2)C(c2ccccc2O)=N1.O=C(NN1CCCCC1)c1ccc2c(c1)N=C(c1ccccc1Cl)c1ccccc1S2
InChIInChI=1S/C25H22ClN3OS.C18H17NOS.C9H14N2O2.C2H6/c26-20-10-4-2-8-18(20)24-19-9-3-5-11-22(19)31-23-13-12-17(16-21(23)27-24)25(30)28-29-14-6-1-7-15-29;1-12-13(2)21-17-11-5-3-4-9-15(17)18(19-12)14-8-6-7-10-16(14)20;1-3-8(2)9(12)10-11-4-6-13-7-5-11;1-2/h2-5,8-13,16H,1,6-7,14-15H2,(H,28,30);3-8,10-11,20H,9H2,1-2H3;3H,1-2,4-7H2,(H,10,12);1-2H3
InChIKeyWEMGJBVRBAEAOS-UHFFFAOYSA-N
XLogP12.17
TPSA118.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.69
LogP ≤ 512.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 6-(2-chlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;2-(3,4-dimethyl-2-thia-5-azabicyclo[5.5.0]dodeca-1(7),3,5,9,11-pentaen-6-yl)phenol;ethane;2-methylidene-N-morpholin-4-ylbut-3-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;2-(3,4-dimethyl-2-thia-5-azabicyclo[5.5.0]dodeca-1(7),3,5,9,11-pentaen-6-yl)phenol;ethane;2-methylidene-N-morpholin-4-ylbut-3-enamide?
The IUPAC name of 6-(2-chlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;2-(3,4-dimethyl-2-thia-5-azabicyclo[5.5.0]dodeca-1(7),3,5,9,11-pentaen-6-yl)phenol;ethane;2-methylidene-N-morpholin-4-ylbut-3-enamide (CID 143446609) is 6-(2-chlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;2-(3,4-dimethyl-2-thia-5-azabicyclo[5.5.0]dodeca-1(7),3,5,9,11-pentaen-6-yl)phenol;ethane;2-methylidene-N-morpholin-4-ylbut-3-enamide.
What is the SMILES notation for 6-(2-chlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;2-(3,4-dimethyl-2-thia-5-azabicyclo[5.5.0]dodeca-1(7),3,5,9,11-pentaen-6-yl)phenol;ethane;2-methylidene-N-morpholin-4-ylbut-3-enamide?
The canonical SMILES for 6-(2-chlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;2-(3,4-dimethyl-2-thia-5-azabicyclo[5.5.0]dodeca-1(7),3,5,9,11-pentaen-6-yl)phenol;ethane;2-methylidene-N-morpholin-4-ylbut-3-enamide is C=CC(=C)C(=O)NN1CCOCC1.CC.CC1=C(C)SC2=C(CC=CC=C2)C(c2ccccc2O)=N1.O=C(NN1CCCCC1)c1ccc2c(c1)N=C(c1ccccc1Cl)c1ccccc1S2.
What is the InChIKey of 6-(2-chlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;2-(3,4-dimethyl-2-thia-5-azabicyclo[5.5.0]dodeca-1(7),3,5,9,11-pentaen-6-yl)phenol;ethane;2-methylidene-N-morpholin-4-ylbut-3-enamide?
The InChIKey is WEMGJBVRBAEAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3OS.C18H17NOS.C9H14N2O2.C2H6/c26-20-10-4-2-8-18(20)24-19-9-3-5-11-22(19)31-23-13-12-17(16-21(23)27-24)25(30)28-29-14-6-1-7-15-29;1-12-13(2)21-17-11-5-3-4-9-15(17)18(19-12)14-8-6-7-10-16(14)20;1-3-8(2)9(12)10-11-4-6-13-7-5-11;1-2/h2-5,8-13,16H,1,6-7,14-15H2,(H,28,30);3-8,10-11,20H,9H2,1-2H3;3H,1-2,4-7H2,(H,10,12);1-2H3.
What are the key properties of 6-(2-chlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;2-(3,4-dimethyl-2-thia-5-azabicyclo[5.5.0]dodeca-1(7),3,5,9,11-pentaen-6-yl)phenol;ethane;2-methylidene-N-morpholin-4-ylbut-3-enamide?
6-(2-chlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;2-(3,4-dimethyl-2-thia-5-azabicyclo[5.5.0]dodeca-1(7),3,5,9,11-pentaen-6-yl)phenol;ethane;2-methylidene-N-morpholin-4-ylbut-3-enamide has a molecular weight of 955.69 g/mol, XLogP of 12.17, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;2-(3,4-dimethyl-2-thia-5-azabicyclo[5.5.0]dodeca-1(7),3,5,9,11-pentaen-6-yl)phenol;ethane;2-methylidene-N-morpholin-4-ylbut-3-enamide is sourced from PubChem (CID 143446609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).