4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide

C37H48ClN9O4S3 — CID 173128210

IUPAC4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
SMILESCN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1.NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1
InChIInChI=1S/C29H33ClN2O2.C8H15N7O2S3/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23;9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h3-16,34H,17-22H2,1-2H3;4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
InChIKeyBVPWRKANAJCGKF-UHFFFAOYSA-N
MW814.50 g/mol
LogP4.32
Rot. Bonds14

About 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide

4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide (PubChem CID 173128210) has the molecular formula C37H48ClN9O4S3 and a molecular weight of 814.50 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
PubChem CID173128210
Molecular FormulaC37H48ClN9O4S3
Molecular Weight814.50 g/mol
Exact Mass813.27
IUPAC Name4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
SMILESCN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1.NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1
InChIInChI=1S/C29H33ClN2O2.C8H15N7O2S3/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23;9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h3-16,34H,17-22H2,1-2H3;4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
InChIKeyBVPWRKANAJCGKF-UHFFFAOYSA-N
XLogP4.32
TPSA219.61 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500814.50
LogP ≤ 54.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-aminoethanesulfonic acid;4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide
CID 87775867
4-(4-hydroxy-4-phenylpiperidin-1-yl)-N,N-dimethyl-2,2-diphenylbutanamide
CID 91356446
2-acetyloxybenzoic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
CID 11988382
(Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
CID 56652724
4-[4-hydroxy-4-[4-(iodomethyl)phenyl]piperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide
CID 89357629
bismuth;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;2-hydroxypropane-1,2,3-tricarboxylate
CID 19108549
N,N-dimethyl-2,2-diphenyl-4-[4-phenyl-4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butanamide;methane
CID 160557424
N-[4-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 13345419
1-tert-butyl-3-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]urea
CID 11734303
4-[4-[[2-(2,6-dichloroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide
CID 139908106
1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-(2-sulfamoylethyl)urea;hydrochloride
CID 70101165
methyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanoate
CID 12790764

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide?
The IUPAC name of 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide (CID 173128210) is 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide?
The canonical SMILES for 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide is CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1.NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide?
The InChIKey is BVPWRKANAJCGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN2O2.C8H15N7O2S3/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23;9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h3-16,34H,17-22H2,1-2H3;4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14).
What are the key properties of 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide?
4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide has a molecular weight of 814.50 g/mol, XLogP of 4.32, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide is sourced from PubChem (CID 173128210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).