N-[4-[(3-chloro-4-piperidin-1-ylphenyl)carbamoyl-sulfanylamino]phenyl]acetamide

C20H23ClN4O2S — CID 57178259

IUPACN-[4-[(3-chloro-4-piperidin-1-ylphenyl)carbamoyl-sulfanylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N(S)C(=O)Nc2ccc(N3CCCCC3)c(Cl)c2)cc1
InChIInChI=1S/C20H23ClN4O2S/c1-14(26)22-15-5-8-17(9-6-15)25(28)20(27)23-16-7-10-19(18(21)13-16)24-11-3-2-4-12-24/h5-10,13,28H,2-4,11-12H2,1H3,(H,22,26)(H,23,27)
InChIKeyBEXKJEGZAXVRIF-UHFFFAOYSA-N
MW418.95 g/mol
LogP5.17
Rot. Bonds4

About N-[4-[(3-chloro-4-piperidin-1-ylphenyl)carbamoyl-sulfanylamino]phenyl]acetamide

N-[4-[(3-chloro-4-piperidin-1-ylphenyl)carbamoyl-sulfanylamino]phenyl]acetamide (PubChem CID 57178259) has the molecular formula C20H23ClN4O2S and a molecular weight of 418.95 g/mol. Its IUPAC name is N-[4-[(3-chloro-4-piperidin-1-ylphenyl)carbamoyl-sulfanylamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(3-chloro-4-piperidin-1-ylphenyl)carbamoyl-sulfanylamino]phenyl]acetamide
PubChem CID57178259
Molecular FormulaC20H23ClN4O2S
Molecular Weight418.95 g/mol
Exact Mass418.12
IUPAC NameN-[4-[(3-chloro-4-piperidin-1-ylphenyl)carbamoyl-sulfanylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N(S)C(=O)Nc2ccc(N3CCCCC3)c(Cl)c2)cc1
InChIInChI=1S/C20H23ClN4O2S/c1-14(26)22-15-5-8-17(9-6-15)25(28)20(27)23-16-7-10-19(18(21)13-16)24-11-3-2-4-12-24/h5-10,13,28H,2-4,11-12H2,1H3,(H,22,26)(H,23,27)
InChIKeyBEXKJEGZAXVRIF-UHFFFAOYSA-N
XLogP5.17
TPSA64.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.95
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[3-chloro-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]carbamoyl-sulfanylamino]phenyl]acetamide
CID 57184489
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-[4-[phenylcarbamoyl(sulfanyl)amino]phenyl]acetamide
CID 57046607
N-[4-[(3-chloro-4-methoxy-5-methylphenyl)carbamoyl-sulfanylamino]phenyl]acetamide
CID 56994150
N-[4-(azepan-1-yl)-3-fluorophenyl]acetamide
CID 155741497
(2S)-2-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)propanamide
CID 51670700
N-(3-chloro-4-piperidin-1-ylphenyl)-2-methoxyacetamide
CID 47296916
3-chloro-N-methyl-4-pyrrolidin-1-ylaniline
CID 91677052
N-(4-amino-3-piperidin-1-ylphenyl)acetamide
CID 69310437
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]acetamide
CID 2995453

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-chloro-4-piperidin-1-ylphenyl)carbamoyl-sulfanylamino]phenyl]acetamide?
The IUPAC name of N-[4-[(3-chloro-4-piperidin-1-ylphenyl)carbamoyl-sulfanylamino]phenyl]acetamide (CID 57178259) is N-[4-[(3-chloro-4-piperidin-1-ylphenyl)carbamoyl-sulfanylamino]phenyl]acetamide.
What is the SMILES notation for N-[4-[(3-chloro-4-piperidin-1-ylphenyl)carbamoyl-sulfanylamino]phenyl]acetamide?
The canonical SMILES for N-[4-[(3-chloro-4-piperidin-1-ylphenyl)carbamoyl-sulfanylamino]phenyl]acetamide is CC(=O)Nc1ccc(N(S)C(=O)Nc2ccc(N3CCCCC3)c(Cl)c2)cc1.
What is the InChIKey of N-[4-[(3-chloro-4-piperidin-1-ylphenyl)carbamoyl-sulfanylamino]phenyl]acetamide?
The InChIKey is BEXKJEGZAXVRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O2S/c1-14(26)22-15-5-8-17(9-6-15)25(28)20(27)23-16-7-10-19(18(21)13-16)24-11-3-2-4-12-24/h5-10,13,28H,2-4,11-12H2,1H3,(H,22,26)(H,23,27).
What are the key properties of N-[4-[(3-chloro-4-piperidin-1-ylphenyl)carbamoyl-sulfanylamino]phenyl]acetamide?
N-[4-[(3-chloro-4-piperidin-1-ylphenyl)carbamoyl-sulfanylamino]phenyl]acetamide has a molecular weight of 418.95 g/mol, XLogP of 5.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-chloro-4-piperidin-1-ylphenyl)carbamoyl-sulfanylamino]phenyl]acetamide is sourced from PubChem (CID 57178259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).