2-[(4-amino-3,5-dichlorophenyl)sulfanylamino]-4-(2-chloroimidazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one

C19H24Cl3N5OS — CID 143877504

IUPAC2-[(4-amino-3,5-dichlorophenyl)sulfanylamino]-4-(2-chloroimidazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one
SMILESCC1CCN(C(=O)C(CCn2ccnc2Cl)NSc2cc(Cl)c(N)c(Cl)c2)CC1
InChIInChI=1S/C19H24Cl3N5OS/c1-12-2-6-26(7-3-12)18(28)16(4-8-27-9-5-24-19(27)22)25-29-13-10-14(20)17(23)15(21)11-13/h5,9-12,16,25H,2-4,6-8,23H2,1H3
InChIKeyBDRPEAXIRFVAFJ-UHFFFAOYSA-N
MW476.86 g/mol
LogP4.74
Rot. Bonds7

About 2-[(4-amino-3,5-dichlorophenyl)sulfanylamino]-4-(2-chloroimidazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one

2-[(4-amino-3,5-dichlorophenyl)sulfanylamino]-4-(2-chloroimidazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one (PubChem CID 143877504) has the molecular formula C19H24Cl3N5OS and a molecular weight of 476.86 g/mol. Its IUPAC name is 2-[(4-amino-3,5-dichlorophenyl)sulfanylamino]-4-(2-chloroimidazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name2-[(4-amino-3,5-dichlorophenyl)sulfanylamino]-4-(2-chloroimidazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one
PubChem CID143877504
Molecular FormulaC19H24Cl3N5OS
Molecular Weight476.86 g/mol
Exact Mass475.08
IUPAC Name2-[(4-amino-3,5-dichlorophenyl)sulfanylamino]-4-(2-chloroimidazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one
SMILESCC1CCN(C(=O)C(CCn2ccnc2Cl)NSc2cc(Cl)c(N)c(Cl)c2)CC1
InChIInChI=1S/C19H24Cl3N5OS/c1-12-2-6-26(7-3-12)18(28)16(4-8-27-9-5-24-19(27)22)25-29-13-10-14(20)17(23)15(21)11-13/h5,9-12,16,25H,2-4,6-8,23H2,1H3
InChIKeyBDRPEAXIRFVAFJ-UHFFFAOYSA-N
XLogP4.74
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.86
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3,5-dichloro-N-[4-[2-(hydroxyamino)imidazol-1-yl]-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 89142938
2,6-dichloro-N-[4-(2-chloroimidazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 58509135
4-amino-3,5-dichloro-N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 58509350
4-amino-3,5-dichloro-N-[(2S)-1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 134138379
N-[1-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-4-amino-3,5-dichlorobenzenesulfonamide
CID 89143070
1-[3-[(4-amino-3,5-dichlorophenyl)sulfanylamino]-4-(azepan-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile
CID 143877407
4-amino-3,5-dichloro-N-[1-(4-methylpiperidin-1-yl)-1-oxo-4-(triazol-1-yl)butan-2-yl]benzenesulfonamide
CID 134147604
4-amino-N-[4-(5-aminopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide
CID 89143030
2-amino-4-(2-bromoimidazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one
CID 66897429
4-amino-3,5-dibromo-N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 58509303
N-[1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-2,4,6-trichlorobenzenesulfonamide
CID 58509140
1-[3-[(2-bromophenyl)sulfanylamino]-4-(4-methylpiperidin-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile
CID 143877594

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-3,5-dichlorophenyl)sulfanylamino]-4-(2-chloroimidazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one?
The IUPAC name of 2-[(4-amino-3,5-dichlorophenyl)sulfanylamino]-4-(2-chloroimidazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one (CID 143877504) is 2-[(4-amino-3,5-dichlorophenyl)sulfanylamino]-4-(2-chloroimidazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one.
What is the SMILES notation for 2-[(4-amino-3,5-dichlorophenyl)sulfanylamino]-4-(2-chloroimidazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one?
The canonical SMILES for 2-[(4-amino-3,5-dichlorophenyl)sulfanylamino]-4-(2-chloroimidazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one is CC1CCN(C(=O)C(CCn2ccnc2Cl)NSc2cc(Cl)c(N)c(Cl)c2)CC1.
What is the InChIKey of 2-[(4-amino-3,5-dichlorophenyl)sulfanylamino]-4-(2-chloroimidazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one?
The InChIKey is BDRPEAXIRFVAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24Cl3N5OS/c1-12-2-6-26(7-3-12)18(28)16(4-8-27-9-5-24-19(27)22)25-29-13-10-14(20)17(23)15(21)11-13/h5,9-12,16,25H,2-4,6-8,23H2,1H3.
What are the key properties of 2-[(4-amino-3,5-dichlorophenyl)sulfanylamino]-4-(2-chloroimidazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one?
2-[(4-amino-3,5-dichlorophenyl)sulfanylamino]-4-(2-chloroimidazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one has a molecular weight of 476.86 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-3,5-dichlorophenyl)sulfanylamino]-4-(2-chloroimidazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one is sourced from PubChem (CID 143877504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).