3-[2-[2-methoxy-5-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]-1,3-thiazol-5-yl]-2-methyl-5-(4-methylpiperazin-1-yl)-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-4-propan-2-yloxyphenyl]ethyl]benzamide

C53H65N9O4S — CID 167225911

IUPAC3-[2-[2-methoxy-5-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]-1,3-thiazol-5-yl]-2-methyl-5-(4-methylpiperazin-1-yl)-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-4-propan-2-yloxyphenyl]ethyl]benzamide
SMILESCOc1ccc([C@@H](C)NC(=O)c2cc(N3CCN(C)CC3)ccc2C)cc1-c1ncc(-c2cc(N3CCN(C)CC3)cc(C(=O)N[C@H](C)c3ccc(OC(C)C)c(-c4cnn(C)c4)c3)c2C)s1
InChIInChI=1S/C53H65N9O4S/c1-33(2)66-49-16-13-38(25-46(49)40-30-55-60(9)32-40)36(5)57-52(64)45-29-42(62-23-19-59(8)20-24-62)28-44(35(45)4)50-31-54-53(67-50)47-26-39(12-15-48(47)65-10)37(6)56-51(63)43-27-41(14-11-34(43)3)61-21-17-58(7)18-22-61/h11-16,25-33,36-37H,17-24H2,1-10H3,(H,56,63)(H,57,64)/t36-,37-/m1/s1
InChIKeyPNXYROZHZPRERA-FZNHDDJXSA-N
MW924.23 g/mol
LogP8.78
Rot. Bonds14

About 3-[2-[2-methoxy-5-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]-1,3-thiazol-5-yl]-2-methyl-5-(4-methylpiperazin-1-yl)-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-4-propan-2-yloxyphenyl]ethyl]benzamide

3-[2-[2-methoxy-5-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]-1,3-thiazol-5-yl]-2-methyl-5-(4-methylpiperazin-1-yl)-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-4-propan-2-yloxyphenyl]ethyl]benzamide (PubChem CID 167225911) has the molecular formula C53H65N9O4S and a molecular weight of 924.23 g/mol. Its IUPAC name is 3-[2-[2-methoxy-5-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]-1,3-thiazol-5-yl]-2-methyl-5-(4-methylpiperazin-1-yl)-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-4-propan-2-yloxyphenyl]ethyl]benzamide.

Molecular Properties

Compound Name3-[2-[2-methoxy-5-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]-1,3-thiazol-5-yl]-2-methyl-5-(4-methylpiperazin-1-yl)-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-4-propan-2-yloxyphenyl]ethyl]benzamide
PubChem CID167225911
Molecular FormulaC53H65N9O4S
Molecular Weight924.23 g/mol
Exact Mass923.49
IUPAC Name3-[2-[2-methoxy-5-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]-1,3-thiazol-5-yl]-2-methyl-5-(4-methylpiperazin-1-yl)-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-4-propan-2-yloxyphenyl]ethyl]benzamide
SMILESCOc1ccc([C@@H](C)NC(=O)c2cc(N3CCN(C)CC3)ccc2C)cc1-c1ncc(-c2cc(N3CCN(C)CC3)cc(C(=O)N[C@H](C)c3ccc(OC(C)C)c(-c4cnn(C)c4)c3)c2C)s1
InChIInChI=1S/C53H65N9O4S/c1-33(2)66-49-16-13-38(25-46(49)40-30-55-60(9)32-40)36(5)57-52(64)45-29-42(62-23-19-59(8)20-24-62)28-44(35(45)4)50-31-54-53(67-50)47-26-39(12-15-48(47)65-10)37(6)56-51(63)43-27-41(14-11-34(43)3)61-21-17-58(7)18-22-61/h11-16,25-33,36-37H,17-24H2,1-10H3,(H,56,63)(H,57,64)/t36-,37-/m1/s1
InChIKeyPNXYROZHZPRERA-FZNHDDJXSA-N
XLogP8.78
TPSA120.33 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500924.23
LogP ≤ 58.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 3-[2-[2-methoxy-5-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]-1,3-thiazol-5-yl]-2-methyl-5-(4-methylpiperazin-1-yl)-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-4-propan-2-yloxyphenyl]ethyl]benzamide 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 3-[2-[2-methoxy-5-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]-1,3-thiazol-5-yl]-2-methyl-5-(4-methylpiperazin-1-yl)-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-4-propan-2-yloxyphenyl]ethyl]benzamide?
The IUPAC name of 3-[2-[2-methoxy-5-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]-1,3-thiazol-5-yl]-2-methyl-5-(4-methylpiperazin-1-yl)-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-4-propan-2-yloxyphenyl]ethyl]benzamide (CID 167225911) is 3-[2-[2-methoxy-5-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]-1,3-thiazol-5-yl]-2-methyl-5-(4-methylpiperazin-1-yl)-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-4-propan-2-yloxyphenyl]ethyl]benzamide.
What is the SMILES notation for 3-[2-[2-methoxy-5-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]-1,3-thiazol-5-yl]-2-methyl-5-(4-methylpiperazin-1-yl)-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-4-propan-2-yloxyphenyl]ethyl]benzamide?
The canonical SMILES for 3-[2-[2-methoxy-5-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]-1,3-thiazol-5-yl]-2-methyl-5-(4-methylpiperazin-1-yl)-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-4-propan-2-yloxyphenyl]ethyl]benzamide is COc1ccc([C@@H](C)NC(=O)c2cc(N3CCN(C)CC3)ccc2C)cc1-c1ncc(-c2cc(N3CCN(C)CC3)cc(C(=O)N[C@H](C)c3ccc(OC(C)C)c(-c4cnn(C)c4)c3)c2C)s1.
What is the InChIKey of 3-[2-[2-methoxy-5-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]-1,3-thiazol-5-yl]-2-methyl-5-(4-methylpiperazin-1-yl)-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-4-propan-2-yloxyphenyl]ethyl]benzamide?
The InChIKey is PNXYROZHZPRERA-FZNHDDJXSA-N. The full InChI is InChI=1S/C53H65N9O4S/c1-33(2)66-49-16-13-38(25-46(49)40-30-55-60(9)32-40)36(5)57-52(64)45-29-42(62-23-19-59(8)20-24-62)28-44(35(45)4)50-31-54-53(67-50)47-26-39(12-15-48(47)65-10)37(6)56-51(63)43-27-41(14-11-34(43)3)61-21-17-58(7)18-22-61/h11-16,25-33,36-37H,17-24H2,1-10H3,(H,56,63)(H,57,64)/t36-,37-/m1/s1.
What are the key properties of 3-[2-[2-methoxy-5-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]-1,3-thiazol-5-yl]-2-methyl-5-(4-methylpiperazin-1-yl)-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-4-propan-2-yloxyphenyl]ethyl]benzamide?
3-[2-[2-methoxy-5-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]-1,3-thiazol-5-yl]-2-methyl-5-(4-methylpiperazin-1-yl)-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-4-propan-2-yloxyphenyl]ethyl]benzamide has a molecular weight of 924.23 g/mol, XLogP of 8.78, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-methoxy-5-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]-1,3-thiazol-5-yl]-2-methyl-5-(4-methylpiperazin-1-yl)-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-4-propan-2-yloxyphenyl]ethyl]benzamide is sourced from PubChem (CID 167225911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).