N-[3-[4-(benzylamino)-3-chloroanilino]-3-oxopropyl]thiophene-3-carboxamide

C21H20ClN3O2S — CID 49494657

IUPACN-[3-[4-(benzylamino)-3-chloroanilino]-3-oxopropyl]thiophene-3-carboxamide
SMILESO=C(CCNC(=O)c1ccsc1)Nc1ccc(NCc2ccccc2)c(Cl)c1
InChIInChI=1S/C21H20ClN3O2S/c22-18-12-17(6-7-19(18)24-13-15-4-2-1-3-5-15)25-20(26)8-10-23-21(27)16-9-11-28-14-16/h1-7,9,11-12,14,24H,8,10,13H2,(H,23,27)(H,25,26)
InChIKeyZZGSCDCCDLLKPY-UHFFFAOYSA-N
MW413.93 g/mol
LogP4.77
Rot. Bonds8

About N-[3-[4-(benzylamino)-3-chloroanilino]-3-oxopropyl]thiophene-3-carboxamide

N-[3-[4-(benzylamino)-3-chloroanilino]-3-oxopropyl]thiophene-3-carboxamide (PubChem CID 49494657) has the molecular formula C21H20ClN3O2S and a molecular weight of 413.93 g/mol. Its IUPAC name is N-[3-[4-(benzylamino)-3-chloroanilino]-3-oxopropyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(benzylamino)-3-chloroanilino]-3-oxopropyl]thiophene-3-carboxamide
PubChem CID49494657
Molecular FormulaC21H20ClN3O2S
Molecular Weight413.93 g/mol
Exact Mass413.10
IUPAC NameN-[3-[4-(benzylamino)-3-chloroanilino]-3-oxopropyl]thiophene-3-carboxamide
SMILESO=C(CCNC(=O)c1ccsc1)Nc1ccc(NCc2ccccc2)c(Cl)c1
InChIInChI=1S/C21H20ClN3O2S/c22-18-12-17(6-7-19(18)24-13-15-4-2-1-3-5-15)25-20(26)8-10-23-21(27)16-9-11-28-14-16/h1-7,9,11-12,14,24H,8,10,13H2,(H,23,27)(H,25,26)
InChIKeyZZGSCDCCDLLKPY-UHFFFAOYSA-N
XLogP4.77
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-oxo-3-(4-phenylanilino)propyl]thiophene-3-carboxamide
CID 46580901
N-[3-(4-acetamidoanilino)-3-oxopropyl]thiophene-3-carboxamide
CID 30266946
N-[3-(naphthalen-1-ylamino)-3-oxopropyl]thiophene-3-carboxamide
CID 30268724
N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]thiophene-3-carboxamide
CID 30267459
N-[3-oxo-3-[3-(pyridin-2-ylmethylcarbamoyl)anilino]propyl]thiophene-3-carboxamide
CID 55783677
N-[3-(2,4-difluoroanilino)-3-oxopropyl]thiophene-3-carboxamide
CID 17499617
N-[3-chloro-4-(3-phenylpropanoylamino)phenyl]-3-phenylpropanamide
CID 1234574
N-[3-(2,6-difluoroanilino)-3-oxopropyl]thiophene-3-carboxamide
CID 78802763
N-[3-(2-benzyl-2-phenylhydrazinyl)-3-oxopropyl]thiophene-3-carboxamide
CID 39476486
N-[3-[2-(dimethylsulfamoyl)anilino]-3-oxopropyl]thiophene-3-carboxamide
CID 55984716
N-[3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propyl]thiophene-3-carboxamide
CID 42280503
ethyl 2-[3-[3-(thiophene-3-carbonylamino)propanoylamino]phenoxy]acetate
CID 39268520

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(benzylamino)-3-chloroanilino]-3-oxopropyl]thiophene-3-carboxamide?
The IUPAC name of N-[3-[4-(benzylamino)-3-chloroanilino]-3-oxopropyl]thiophene-3-carboxamide (CID 49494657) is N-[3-[4-(benzylamino)-3-chloroanilino]-3-oxopropyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[3-[4-(benzylamino)-3-chloroanilino]-3-oxopropyl]thiophene-3-carboxamide?
The canonical SMILES for N-[3-[4-(benzylamino)-3-chloroanilino]-3-oxopropyl]thiophene-3-carboxamide is O=C(CCNC(=O)c1ccsc1)Nc1ccc(NCc2ccccc2)c(Cl)c1.
What is the InChIKey of N-[3-[4-(benzylamino)-3-chloroanilino]-3-oxopropyl]thiophene-3-carboxamide?
The InChIKey is ZZGSCDCCDLLKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2S/c22-18-12-17(6-7-19(18)24-13-15-4-2-1-3-5-15)25-20(26)8-10-23-21(27)16-9-11-28-14-16/h1-7,9,11-12,14,24H,8,10,13H2,(H,23,27)(H,25,26).
What are the key properties of N-[3-[4-(benzylamino)-3-chloroanilino]-3-oxopropyl]thiophene-3-carboxamide?
N-[3-[4-(benzylamino)-3-chloroanilino]-3-oxopropyl]thiophene-3-carboxamide has a molecular weight of 413.93 g/mol, XLogP of 4.77, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(benzylamino)-3-chloroanilino]-3-oxopropyl]thiophene-3-carboxamide is sourced from PubChem (CID 49494657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).