N-[[3-[4-(azetidin-1-yliminomethyl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide

C20H21ClN4O2S — CID 66906464

IUPACN-[[3-[4-(azetidin-1-yliminomethyl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide
SMILESCC1(CNC(=O)c2ccc(Cl)s2)CC(c2ccc(C=NN3CCC3)cc2)=NO1
InChIInChI=1S/C20H21ClN4O2S/c1-20(13-22-19(26)17-7-8-18(21)28-17)11-16(24-27-20)15-5-3-14(4-6-15)12-23-25-9-2-10-25/h3-8,12H,2,9-11,13H2,1H3,(H,22,26)
InChIKeyFFQYLEZXVDQZCM-UHFFFAOYSA-N
MW416.93 g/mol
LogP3.75
Rot. Bonds6

About N-[[3-[4-(azetidin-1-yliminomethyl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide

N-[[3-[4-(azetidin-1-yliminomethyl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide (PubChem CID 66906464) has the molecular formula C20H21ClN4O2S and a molecular weight of 416.93 g/mol. Its IUPAC name is N-[[3-[4-(azetidin-1-yliminomethyl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[4-(azetidin-1-yliminomethyl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide
PubChem CID66906464
Molecular FormulaC20H21ClN4O2S
Molecular Weight416.93 g/mol
Exact Mass416.11
IUPAC NameN-[[3-[4-(azetidin-1-yliminomethyl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide
SMILESCC1(CNC(=O)c2ccc(Cl)s2)CC(c2ccc(C=NN3CCC3)cc2)=NO1
InChIInChI=1S/C20H21ClN4O2S/c1-20(13-22-19(26)17-7-8-18(21)28-17)11-16(24-27-20)15-5-3-14(4-6-15)12-23-25-9-2-10-25/h3-8,12H,2,9-11,13H2,1H3,(H,22,26)
InChIKeyFFQYLEZXVDQZCM-UHFFFAOYSA-N
XLogP3.75
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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5-chloro-N-[(1-piperidin-1-ylcyclohexyl)methyl]thiophene-2-carboxamide
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CID 25237516
5-chloro-N-[[3-[4-[formyl(propyl)amino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
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2-chloro-N-[[(5S)-3,5-dimethyl-4H-1,2-oxazol-5-yl]methyl]benzamide
CID 95052080
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CID 81483239
N-[[3-[4-(azetidine-1-carboximidoyl)phenyl]-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 11668481
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5-chloro-N-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]thiophene-2-carboxamide
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5-chloro-N-(3,3-dimethyl-2-oxobutyl)thiophene-2-carboxamide
CID 64991724
5-chloro-N-[[(2S)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]thiophene-2-carboxamide
CID 97042595
5-chloro-N-[[3-[4-(3-methyl-2-oxo-1H-pyridin-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(azetidin-1-yliminomethyl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide?
The IUPAC name of N-[[3-[4-(azetidin-1-yliminomethyl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide (CID 66906464) is N-[[3-[4-(azetidin-1-yliminomethyl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide.
What is the SMILES notation for N-[[3-[4-(azetidin-1-yliminomethyl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide?
The canonical SMILES for N-[[3-[4-(azetidin-1-yliminomethyl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide is CC1(CNC(=O)c2ccc(Cl)s2)CC(c2ccc(C=NN3CCC3)cc2)=NO1.
What is the InChIKey of N-[[3-[4-(azetidin-1-yliminomethyl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide?
The InChIKey is FFQYLEZXVDQZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2S/c1-20(13-22-19(26)17-7-8-18(21)28-17)11-16(24-27-20)15-5-3-14(4-6-15)12-23-25-9-2-10-25/h3-8,12H,2,9-11,13H2,1H3,(H,22,26).
What are the key properties of N-[[3-[4-(azetidin-1-yliminomethyl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide?
N-[[3-[4-(azetidin-1-yliminomethyl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide has a molecular weight of 416.93 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-(azetidin-1-yliminomethyl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 66906464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).