N-methyl-2-[3-[[3-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]acetamide

C33H40N8O6S — CID 59292438

IUPACN-methyl-2-[3-[[3-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]acetamide
SMILESCNC(=O)COc1cccc(Cn2c(C(=O)N3CCNCC3)c(-c3ccccc3)n(C3CCCN(S(=O)(=O)c4cnn(C)c4)C3)c2=O)c1
InChIInChI=1S/C33H40N8O6S/c1-34-29(42)23-47-27-12-6-8-24(18-27)20-40-31(32(43)38-16-13-35-14-17-38)30(25-9-4-3-5-10-25)41(33(40)44)26-11-7-15-39(21-26)48(45,46)28-19-36-37(2)22-28/h3-6,8-10,12,18-19,22,26,35H,7,11,13-17,20-21,23H2,1-2H3,(H,34,42)
InChIKeyBNSHHJTVCJNDBO-UHFFFAOYSA-N
MW676.80 g/mol
LogP1.29
Rot. Bonds10

About N-methyl-2-[3-[[3-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]acetamide

N-methyl-2-[3-[[3-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]acetamide (PubChem CID 59292438) has the molecular formula C33H40N8O6S and a molecular weight of 676.80 g/mol. Its IUPAC name is N-methyl-2-[3-[[3-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-methyl-2-[3-[[3-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]acetamide
PubChem CID59292438
Molecular FormulaC33H40N8O6S
Molecular Weight676.80 g/mol
Exact Mass676.28
IUPAC NameN-methyl-2-[3-[[3-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]acetamide
SMILESCNC(=O)COc1cccc(Cn2c(C(=O)N3CCNCC3)c(-c3ccccc3)n(C3CCCN(S(=O)(=O)c4cnn(C)c4)C3)c2=O)c1
InChIInChI=1S/C33H40N8O6S/c1-34-29(42)23-47-27-12-6-8-24(18-27)20-40-31(32(43)38-16-13-35-14-17-38)30(25-9-4-3-5-10-25)41(33(40)44)26-11-7-15-39(21-26)48(45,46)28-19-36-37(2)22-28/h3-6,8-10,12,18-19,22,26,35H,7,11,13-17,20-21,23H2,1-2H3,(H,34,42)
InChIKeyBNSHHJTVCJNDBO-UHFFFAOYSA-N
XLogP1.29
TPSA152.80 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.80
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

2-[3-[[3-[1-(benzenesulfonyl)piperidin-3-yl]-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]-N-methylacetamide
CID 59292456
4-[3-[[3-(1-acetylpiperidin-3-yl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]-3-methylbutanamide
CID 66829551
1-[(2R)-2-hydroxycyclohexyl]-3-[[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methyl]-5-phenyl-4-(piperazine-1-carbonyl)imidazol-2-one
CID 59292773
N-[2-[3-[1-(benzenesulfonyl)piperidin-3-yl]-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]ethyl]benzamide;N-[2-[3-[1-(benzenesulfonyl)piperidin-3-yl]-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]ethyl]benzenesulfonamide;N-[2-[3-[1-(benzenesulfonyl)piperidin-3-yl]-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]ethyl]-3-methylbutanamide
CID 158321550
1-[1-(benzenesulfinyl)piperidin-3-yl]-3-benzyl-5-phenyl-4-(piperazine-1-carbonyl)imidazol-2-one
CID 143725207
1-[[2,6-bis(6-methoxy-3-pyridinyl)-4-pyridinyl]methyl]-3-cyclohexyl-4-phenyl-5-(piperazine-1-carbonyl)imidazol-2-one
CID 59292723
N-[2-[2-oxo-3-[[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methyl]-5-phenyl-4-(piperazine-1-carbonyl)imidazol-1-yl]phenyl]propane-1-sulfonamide
CID 59292614
1-[(3-methoxyphenyl)methyl]-3,4-diphenyl-5-(piperazine-1-carbonyl)imidazol-2-one
CID 59292634
1-(2-methylphenyl)-3-[[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]-5-phenyl-4-(piperazine-1-carbonyl)imidazol-2-one
CID 59292750
1-cyclohexyl-3-[(3,4-difluorophenyl)methyl]-5-phenyl-4-(piperazine-1-carbonyl)imidazol-2-one;propanamide
CID 143725255
1-[(3-methoxyphenyl)methyl]-3-(2-methylphenyl)-4-phenyl-5-(piperazine-1-carbonyl)imidazol-2-one
CID 59292507
N-methyl-2-[3-(1-methylpyrazol-4-yl)phenoxy]acetamide
CID 91246967

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[3-[[3-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]acetamide?
The IUPAC name of N-methyl-2-[3-[[3-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]acetamide (CID 59292438) is N-methyl-2-[3-[[3-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]acetamide.
What is the SMILES notation for N-methyl-2-[3-[[3-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]acetamide?
The canonical SMILES for N-methyl-2-[3-[[3-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]acetamide is CNC(=O)COc1cccc(Cn2c(C(=O)N3CCNCC3)c(-c3ccccc3)n(C3CCCN(S(=O)(=O)c4cnn(C)c4)C3)c2=O)c1.
What is the InChIKey of N-methyl-2-[3-[[3-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]acetamide?
The InChIKey is BNSHHJTVCJNDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N8O6S/c1-34-29(42)23-47-27-12-6-8-24(18-27)20-40-31(32(43)38-16-13-35-14-17-38)30(25-9-4-3-5-10-25)41(33(40)44)26-11-7-15-39(21-26)48(45,46)28-19-36-37(2)22-28/h3-6,8-10,12,18-19,22,26,35H,7,11,13-17,20-21,23H2,1-2H3,(H,34,42).
What are the key properties of N-methyl-2-[3-[[3-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]acetamide?
N-methyl-2-[3-[[3-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]acetamide has a molecular weight of 676.80 g/mol, XLogP of 1.29, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[3-[[3-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]methyl]phenoxy]acetamide is sourced from PubChem (CID 59292438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).