5-chloro-N-[[5-methyl-3-[4-(piperidine-1-carboximidoyl)phenyl]-2H-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide

C22H25ClN4O2S — CID 91566981

IUPAC5-chloro-N-[[5-methyl-3-[4-(piperidine-1-carboximidoyl)phenyl]-2H-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
SMILES[H]/N=C(/c1ccc(C2=CC(C)(CNC(=O)c3ccc(Cl)s3)ON2)cc1)N1CCCCC1
InChIInChI=1S/C22H25ClN4O2S/c1-22(14-25-21(28)18-9-10-19(23)30-18)13-17(26-29-22)15-5-7-16(8-6-15)20(24)27-11-3-2-4-12-27/h5-10,13,24,26H,2-4,11-12,14H2,1H3,(H,25,28)/b24-20-
InChIKeyARCNCFPMTPIETC-GFMRDNFCSA-N
MW444.99 g/mol
LogP4.28
Rot. Bonds5

About 5-chloro-N-[[5-methyl-3-[4-(piperidine-1-carboximidoyl)phenyl]-2H-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide

5-chloro-N-[[5-methyl-3-[4-(piperidine-1-carboximidoyl)phenyl]-2H-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide (PubChem CID 91566981) has the molecular formula C22H25ClN4O2S and a molecular weight of 444.99 g/mol. Its IUPAC name is 5-chloro-N-[[5-methyl-3-[4-(piperidine-1-carboximidoyl)phenyl]-2H-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[5-methyl-3-[4-(piperidine-1-carboximidoyl)phenyl]-2H-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
PubChem CID91566981
Molecular FormulaC22H25ClN4O2S
Molecular Weight444.99 g/mol
Exact Mass444.14
IUPAC Name5-chloro-N-[[5-methyl-3-[4-(piperidine-1-carboximidoyl)phenyl]-2H-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
SMILES[H]/N=C(/c1ccc(C2=CC(C)(CNC(=O)c3ccc(Cl)s3)ON2)cc1)N1CCCCC1
InChIInChI=1S/C22H25ClN4O2S/c1-22(14-25-21(28)18-9-10-19(23)30-18)13-17(26-29-22)15-5-7-16(8-6-15)20(24)27-11-3-2-4-12-27/h5-10,13,24,26H,2-4,11-12,14H2,1H3,(H,25,28)/b24-20-
InChIKeyARCNCFPMTPIETC-GFMRDNFCSA-N
XLogP4.28
TPSA77.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.99
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[4-(azetidine-1-carboximidoyl)phenyl]-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 11668481
ethyl 1-[4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]benzenecarboximidoyl]piperidine-4-carboxylate
CID 91397695
S-[2-[(5-chlorothiophene-2-carbonyl)amino]ethyl] 2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzenecarbothioate
CID 71505720
5-chloro-N-[[3-[2-[2-methoxyethyl(methyl)amino]-4-(piperidine-1-carboximidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
CID 90777494
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-ethyl-N-[[3-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-carboxamide
CID 143160679
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
5-chloro-N-[(1-piperidin-1-ylcyclohexyl)methyl]thiophene-2-carboxamide
CID 25161511
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-[[3-[4-(azetidin-1-yliminomethyl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 66906464
5-chloro-N-(2-piperidin-1-ylethyl)thiophene-2-carboxamide
CID 25237516

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[5-methyl-3-[4-(piperidine-1-carboximidoyl)phenyl]-2H-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[[5-methyl-3-[4-(piperidine-1-carboximidoyl)phenyl]-2H-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide (CID 91566981) is 5-chloro-N-[[5-methyl-3-[4-(piperidine-1-carboximidoyl)phenyl]-2H-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[[5-methyl-3-[4-(piperidine-1-carboximidoyl)phenyl]-2H-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[[5-methyl-3-[4-(piperidine-1-carboximidoyl)phenyl]-2H-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide is [H]/N=C(/c1ccc(C2=CC(C)(CNC(=O)c3ccc(Cl)s3)ON2)cc1)N1CCCCC1.
What is the InChIKey of 5-chloro-N-[[5-methyl-3-[4-(piperidine-1-carboximidoyl)phenyl]-2H-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?
The InChIKey is ARCNCFPMTPIETC-GFMRDNFCSA-N. The full InChI is InChI=1S/C22H25ClN4O2S/c1-22(14-25-21(28)18-9-10-19(23)30-18)13-17(26-29-22)15-5-7-16(8-6-15)20(24)27-11-3-2-4-12-27/h5-10,13,24,26H,2-4,11-12,14H2,1H3,(H,25,28)/b24-20-.
What are the key properties of 5-chloro-N-[[5-methyl-3-[4-(piperidine-1-carboximidoyl)phenyl]-2H-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?
5-chloro-N-[[5-methyl-3-[4-(piperidine-1-carboximidoyl)phenyl]-2H-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide has a molecular weight of 444.99 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[5-methyl-3-[4-(piperidine-1-carboximidoyl)phenyl]-2H-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 91566981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).