N-[2-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methylsulfamoyl]ethyl]benzamide

C41H51N7O4S — CID 11445570

IUPACN-[2-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methylsulfamoyl]ethyl]benzamide
SMILESCc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccc(CNS(=O)(=O)CCNC(=O)c4ccccc4)cc3)CC2)CC1
InChIInChI=1S/C41H51N7O4S/c1-31-38(32(2)44-30-43-31)40(50)46-25-20-41(3,21-26-46)47-23-18-37(19-24-47)48(29-34-10-6-4-7-11-34)36-16-14-33(15-17-36)28-45-53(51,52)27-22-42-39(49)35-12-8-5-9-13-35/h4-17,30,37,45H,18-29H2,1-3H3,(H,42,49)
InChIKeyHSZSAPOMUKTHRD-UHFFFAOYSA-N
MW737.97 g/mol
LogP5.11
Rot. Bonds13

About N-[2-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methylsulfamoyl]ethyl]benzamide

N-[2-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methylsulfamoyl]ethyl]benzamide (PubChem CID 11445570) has the molecular formula C41H51N7O4S and a molecular weight of 737.97 g/mol. Its IUPAC name is N-[2-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methylsulfamoyl]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methylsulfamoyl]ethyl]benzamide
PubChem CID11445570
Molecular FormulaC41H51N7O4S
Molecular Weight737.97 g/mol
Exact Mass737.37
IUPAC NameN-[2-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methylsulfamoyl]ethyl]benzamide
SMILESCc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccc(CNS(=O)(=O)CCNC(=O)c4ccccc4)cc3)CC2)CC1
InChIInChI=1S/C41H51N7O4S/c1-31-38(32(2)44-30-43-31)40(50)46-25-20-41(3,21-26-46)47-23-18-37(19-24-47)48(29-34-10-6-4-7-11-34)36-16-14-33(15-17-36)28-45-53(51,52)27-22-42-39(49)35-12-8-5-9-13-35/h4-17,30,37,45H,18-29H2,1-3H3,(H,42,49)
InChIKeyHSZSAPOMUKTHRD-UHFFFAOYSA-N
XLogP5.11
TPSA127.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.97
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(N-benzyl-4-methylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
CID 59732269
N-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methyl]-2-(cyclopropylsulfonylamino)-2-phenylacetamide
CID 72784180
2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]acetonitrile
CID 11398550
[4-[4-(N-benzyl-3-chloroanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
CID 10280109
(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-(N-(4-phenoxyphenyl)anilino)piperidin-1-yl]piperidin-1-yl]methanone
CID 59732239
N-benzyl-N-[1-[1-(2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]propanamide;dihydrochloride
CID 68952504
N-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-[(2-fluorophenyl)methyl]cyclopropanecarboxamide;dihydrochloride
CID 68948791
tert-butyl 4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidine-1-carboxylate
CID 68810453
(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone
CID 10311881
N-[2-(benzylsulfamoyl)ethyl]-4-cyclopentyloxybenzamide
CID 55795806
N-[2-(benzylsulfamoyl)ethyl]-1-methylpyrazole-4-carboxamide
CID 87003942
(3S)-N-[2-(benzylsulfamoyl)ethyl]-3-methylpiperidine-1-carboxamide
CID 124625875

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methylsulfamoyl]ethyl]benzamide?
The IUPAC name of N-[2-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methylsulfamoyl]ethyl]benzamide (CID 11445570) is N-[2-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methylsulfamoyl]ethyl]benzamide.
What is the SMILES notation for N-[2-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methylsulfamoyl]ethyl]benzamide?
The canonical SMILES for N-[2-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methylsulfamoyl]ethyl]benzamide is Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccc(CNS(=O)(=O)CCNC(=O)c4ccccc4)cc3)CC2)CC1.
What is the InChIKey of N-[2-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methylsulfamoyl]ethyl]benzamide?
The InChIKey is HSZSAPOMUKTHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51N7O4S/c1-31-38(32(2)44-30-43-31)40(50)46-25-20-41(3,21-26-46)47-23-18-37(19-24-47)48(29-34-10-6-4-7-11-34)36-16-14-33(15-17-36)28-45-53(51,52)27-22-42-39(49)35-12-8-5-9-13-35/h4-17,30,37,45H,18-29H2,1-3H3,(H,42,49).
What are the key properties of N-[2-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methylsulfamoyl]ethyl]benzamide?
N-[2-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methylsulfamoyl]ethyl]benzamide has a molecular weight of 737.97 g/mol, XLogP of 5.11, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methylsulfamoyl]ethyl]benzamide is sourced from PubChem (CID 11445570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).