N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide

C25H26N4O5S — CID 41060307

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide
SMILESO=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)Nc2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C25H26N4O5S/c30-22(15-21-24(32)28-25(35-21)29-10-1-2-11-29)26-17-6-4-16(5-7-17)23(31)27-18-8-9-19-20(14-18)34-13-3-12-33-19/h4-9,14,21H,1-3,10-13,15H2,(H,26,30)(H,27,31)/t21-/m1/s1
InChIKeyGKZONAQDWFUHJB-OAQYLSRUSA-N
MW494.57 g/mol
LogP3.52
Rot. Bonds5

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide (PubChem CID 41060307) has the molecular formula C25H26N4O5S and a molecular weight of 494.57 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide
PubChem CID41060307
Molecular FormulaC25H26N4O5S
Molecular Weight494.57 g/mol
Exact Mass494.16
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide
SMILESO=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)Nc2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C25H26N4O5S/c30-22(15-21-24(32)28-25(35-21)29-10-1-2-11-29)26-17-6-4-16(5-7-17)23(31)27-18-8-9-19-20(14-18)34-13-3-12-33-19/h4-9,14,21H,1-3,10-13,15H2,(H,26,30)(H,27,31)/t21-/m1/s1
InChIKeyGKZONAQDWFUHJB-OAQYLSRUSA-N
XLogP3.52
TPSA109.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide with MolForge

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Related Compounds

N-(3-ethynylphenyl)-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
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CID 7612288
N-(4-chlorophenyl)-3-[[2-[(5R)-4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide
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N-[(2R)-butan-2-yl]-4-[[2-[(5S)-4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide
CID 9441013
N-(2,5-dimethoxyphenyl)-4-[[2-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
CID 55378431
4-[[2-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]-N,N-di(propan-2-yl)benzamide
CID 56530406
N,N-bis(2-methoxyethyl)-4-[[2-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
CID 55378379
4-[[2-[(5S)-4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]-N-(thiophen-2-ylmethyl)benzamide
CID 41202358
N-(3-chloro-2-methylphenyl)-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
CID 46636062
N-(4-acetyl-1,3-thiazol-2-yl)-4-[[2-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
CID 55520160
N-(3-chloro-4-methylphenyl)-2-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl)acetamide
CID 42996535
N-[4-(4-methylpiperidine-1-carbonyl)phenyl]-2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetamide
CID 16573575

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide (CID 41060307) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide is O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)Nc2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide?
The InChIKey is GKZONAQDWFUHJB-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H26N4O5S/c30-22(15-21-24(32)28-25(35-21)29-10-1-2-11-29)26-17-6-4-16(5-7-17)23(31)27-18-8-9-19-20(14-18)34-13-3-12-33-19/h4-9,14,21H,1-3,10-13,15H2,(H,26,30)(H,27,31)/t21-/m1/s1.
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide has a molecular weight of 494.57 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide is sourced from PubChem (CID 41060307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).