N-[[3-[4-(azetidine-1-carboximidoyl)phenyl]-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide

C19H17ClN4O2S — CID 11668481

IUPACN-[[3-[4-(azetidine-1-carboximidoyl)phenyl]-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide
SMILES[H]/N=C(/c1ccc(-c2cc(CNC(=O)c3ccc(Cl)s3)on2)cc1)N1CCC1
InChIInChI=1S/C19H17ClN4O2S/c20-17-7-6-16(27-17)19(25)22-11-14-10-15(23-26-14)12-2-4-13(5-3-12)18(21)24-8-1-9-24/h2-7,10,21H,1,8-9,11H2,(H,22,25)/b21-18-
InChIKeyIJWNRCYOXDDNSE-UZYVYHOESA-N
MW400.89 g/mol
LogP4.02
Rot. Bonds5

About N-[[3-[4-(azetidine-1-carboximidoyl)phenyl]-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide

N-[[3-[4-(azetidine-1-carboximidoyl)phenyl]-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide (PubChem CID 11668481) has the molecular formula C19H17ClN4O2S and a molecular weight of 400.89 g/mol. Its IUPAC name is N-[[3-[4-(azetidine-1-carboximidoyl)phenyl]-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[4-(azetidine-1-carboximidoyl)phenyl]-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide
PubChem CID11668481
Molecular FormulaC19H17ClN4O2S
Molecular Weight400.89 g/mol
Exact Mass400.08
IUPAC NameN-[[3-[4-(azetidine-1-carboximidoyl)phenyl]-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide
SMILES[H]/N=C(/c1ccc(-c2cc(CNC(=O)c3ccc(Cl)s3)on2)cc1)N1CCC1
InChIInChI=1S/C19H17ClN4O2S/c20-17-7-6-16(27-17)19(25)22-11-14-10-15(23-26-14)12-2-4-13(5-3-12)18(21)24-8-1-9-24/h2-7,10,21H,1,8-9,11H2,(H,22,25)/b21-18-
InChIKeyIJWNRCYOXDDNSE-UZYVYHOESA-N
XLogP4.02
TPSA82.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[3-[4-(azetidine-1-carboximidoyl)phenyl]-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[3-(3-bromophenyl)-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 11696940
5-ethyl-N-[[3-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-carboxamide
CID 143160679
5-chloro-N-[[5-methyl-3-[4-(piperidine-1-carboximidoyl)phenyl]-2H-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
CID 91566981
5-chloro-N-[[3-[4-(N,N-dimethylcarbamimidoyl)-2-(2-hydroxyethylamino)phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
CID 70331205
S-[2-[(5-chlorothiophene-2-carbonyl)amino]ethyl] 2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzenecarbothioate
CID 71505720
1-(5-chlorothiophen-2-yl)-3-[2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,3-oxazol-4-yl]propan-1-one
CID 162193838
1-(5-chlorothiophen-2-yl)-3-[2-fluoro-5-[4-(pyrrolidine-1-carboximidoyl)phenyl]phenyl]propan-1-one
CID 161219303
5-chloro-N-[[3-[2-morpholin-4-yl-4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
CID 11713077
N-[(7R,7aR)-3-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide
CID 91389203
ethyl 1-[4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]benzenecarboximidoyl]piperidine-4-carboxylate
CID 91397695
N-[[3-[4-[azetidin-1-ium-1-ylidene(azetidin-1-yl)methyl]phenyl]-1,2-oxazol-5-yl]methyl]formamide
CID 87605191
4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzenecarboximidamide
CID 159592867

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(azetidine-1-carboximidoyl)phenyl]-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide?
The IUPAC name of N-[[3-[4-(azetidine-1-carboximidoyl)phenyl]-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide (CID 11668481) is N-[[3-[4-(azetidine-1-carboximidoyl)phenyl]-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide.
What is the SMILES notation for N-[[3-[4-(azetidine-1-carboximidoyl)phenyl]-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide?
The canonical SMILES for N-[[3-[4-(azetidine-1-carboximidoyl)phenyl]-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide is [H]/N=C(/c1ccc(-c2cc(CNC(=O)c3ccc(Cl)s3)on2)cc1)N1CCC1.
What is the InChIKey of N-[[3-[4-(azetidine-1-carboximidoyl)phenyl]-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide?
The InChIKey is IJWNRCYOXDDNSE-UZYVYHOESA-N. The full InChI is InChI=1S/C19H17ClN4O2S/c20-17-7-6-16(27-17)19(25)22-11-14-10-15(23-26-14)12-2-4-13(5-3-12)18(21)24-8-1-9-24/h2-7,10,21H,1,8-9,11H2,(H,22,25)/b21-18-.
What are the key properties of N-[[3-[4-(azetidine-1-carboximidoyl)phenyl]-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide?
N-[[3-[4-(azetidine-1-carboximidoyl)phenyl]-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide has a molecular weight of 400.89 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-(azetidine-1-carboximidoyl)phenyl]-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 11668481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).