N-[4-[[3-chloro-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]carbamoyl-sulfanylamino]phenyl]acetamide

C22H28ClN5O2S — CID 57184489

IUPACN-[4-[[3-chloro-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]carbamoyl-sulfanylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N(S)C(=O)Nc2ccc(N(C)C3CCN(C)CC3)c(Cl)c2)cc1
InChIInChI=1S/C22H28ClN5O2S/c1-15(29)24-16-4-7-19(8-5-16)28(31)22(30)25-17-6-9-21(20(23)14-17)27(3)18-10-12-26(2)13-11-18/h4-9,14,18,31H,10-13H2,1-3H3,(H,24,29)(H,25,30)
InChIKeyOVWHPIMUPZECNB-UHFFFAOYSA-N
MW462.02 g/mol
LogP4.71
Rot. Bonds5

About N-[4-[[3-chloro-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]carbamoyl-sulfanylamino]phenyl]acetamide

N-[4-[[3-chloro-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]carbamoyl-sulfanylamino]phenyl]acetamide (PubChem CID 57184489) has the molecular formula C22H28ClN5O2S and a molecular weight of 462.02 g/mol. Its IUPAC name is N-[4-[[3-chloro-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]carbamoyl-sulfanylamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[3-chloro-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]carbamoyl-sulfanylamino]phenyl]acetamide
PubChem CID57184489
Molecular FormulaC22H28ClN5O2S
Molecular Weight462.02 g/mol
Exact Mass461.17
IUPAC NameN-[4-[[3-chloro-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]carbamoyl-sulfanylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N(S)C(=O)Nc2ccc(N(C)C3CCN(C)CC3)c(Cl)c2)cc1
InChIInChI=1S/C22H28ClN5O2S/c1-15(29)24-16-4-7-19(8-5-16)28(31)22(30)25-17-6-9-21(20(23)14-17)27(3)18-10-12-26(2)13-11-18/h4-9,14,18,31H,10-13H2,1-3H3,(H,24,29)(H,25,30)
InChIKeyOVWHPIMUPZECNB-UHFFFAOYSA-N
XLogP4.71
TPSA67.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.02
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(3-chloro-4-piperidin-1-ylphenyl)carbamoyl-sulfanylamino]phenyl]acetamide
CID 57178259
N-[4-[[3-chloro-4-(trifluoromethyl)phenyl]carbamoyl-sulfanylamino]phenyl]acetamide
CID 57061867
N-[4-[(3-chlorophenyl)carbamoyl-sulfanylamino]phenyl]acetamide
CID 57262089
N-[4-[[3-chloro-4-(2-hydroxyethoxy)phenyl]carbamoyl-sulfanylamino]phenyl]acetamide
CID 57074482
N-[3-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]acetamide
CID 108884073
N-[4-[phenylcarbamoyl(sulfanyl)amino]phenyl]acetamide
CID 57046607
3-[4-(dimethylamino)phenyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea
CID 108894718
N-[4-[(3-chloro-4-methoxy-5-methylphenyl)carbamoyl-sulfanylamino]phenyl]acetamide
CID 56994150
N-[4-[(5-chloro-2-hydroxyphenyl)carbamoyl-sulfanylamino]phenyl]acetamide
CID 57166144
N-(2-chlorophenyl)-N,1-dimethylpiperidin-4-amine
CID 110454576
N-[4-[[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]carbamothioylamino]phenyl]acetamide
CID 15954898
N-[4-[(3-chloro-4-methylphenyl)carbamoyl-sulfanylamino]phenyl]-2,6-difluorobenzamide
CID 57291327

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-chloro-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]carbamoyl-sulfanylamino]phenyl]acetamide?
The IUPAC name of N-[4-[[3-chloro-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]carbamoyl-sulfanylamino]phenyl]acetamide (CID 57184489) is N-[4-[[3-chloro-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]carbamoyl-sulfanylamino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[3-chloro-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]carbamoyl-sulfanylamino]phenyl]acetamide?
The canonical SMILES for N-[4-[[3-chloro-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]carbamoyl-sulfanylamino]phenyl]acetamide is CC(=O)Nc1ccc(N(S)C(=O)Nc2ccc(N(C)C3CCN(C)CC3)c(Cl)c2)cc1.
What is the InChIKey of N-[4-[[3-chloro-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]carbamoyl-sulfanylamino]phenyl]acetamide?
The InChIKey is OVWHPIMUPZECNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O2S/c1-15(29)24-16-4-7-19(8-5-16)28(31)22(30)25-17-6-9-21(20(23)14-17)27(3)18-10-12-26(2)13-11-18/h4-9,14,18,31H,10-13H2,1-3H3,(H,24,29)(H,25,30).
What are the key properties of N-[4-[[3-chloro-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]carbamoyl-sulfanylamino]phenyl]acetamide?
N-[4-[[3-chloro-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]carbamoyl-sulfanylamino]phenyl]acetamide has a molecular weight of 462.02 g/mol, XLogP of 4.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-chloro-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]carbamoyl-sulfanylamino]phenyl]acetamide is sourced from PubChem (CID 57184489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).