4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzenecarboximidamide

C22H25ClN4O2S — CID 159592867

IUPAC4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzenecarboximidamide
SMILES[H]/N=C(/c1ccc(-c2cc(CCC(=O)c3ccc(Cl)s3)on2)cc1)N(C)CCN(C)C
InChIInChI=1S/C22H25ClN4O2S/c1-26(2)12-13-27(3)22(24)16-6-4-15(5-7-16)18-14-17(29-25-18)8-9-19(28)20-10-11-21(23)30-20/h4-7,10-11,14,24H,8-9,12-13H2,1-3H3/b24-22-
InChIKeyMKLQPXDPFJVAQZ-GYHWCHFESA-N
MW444.99 g/mol
LogP4.69
Rot. Bonds9

About 4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzenecarboximidamide

4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzenecarboximidamide (PubChem CID 159592867) has the molecular formula C22H25ClN4O2S and a molecular weight of 444.99 g/mol. Its IUPAC name is 4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzenecarboximidamide.

Molecular Properties

Compound Name4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzenecarboximidamide
PubChem CID159592867
Molecular FormulaC22H25ClN4O2S
Molecular Weight444.99 g/mol
Exact Mass444.14
IUPAC Name4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzenecarboximidamide
SMILES[H]/N=C(/c1ccc(-c2cc(CCC(=O)c3ccc(Cl)s3)on2)cc1)N(C)CCN(C)C
InChIInChI=1S/C22H25ClN4O2S/c1-26(2)12-13-27(3)22(24)16-6-4-15(5-7-16)18-14-17(29-25-18)8-9-19(28)20-10-11-21(23)30-20/h4-7,10-11,14,24H,8-9,12-13H2,1-3H3/b24-22-
InChIKeyMKLQPXDPFJVAQZ-GYHWCHFESA-N
XLogP4.69
TPSA73.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.99
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-N-(furan-2-ylmethyl)-N-methylbenzenecarboximidamide
CID 158700779
5-chloro-N-methyl-N-[[3-[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
CID 11524724
1-(5-chlorothiophen-2-yl)-3-[3-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-1,2-oxazol-5-yl]propan-1-one
CID 158474317
3-[3-(6-chloro-3-pyridinyl)-1,2-oxazol-5-yl]-1-(5-chlorothiophen-2-yl)propan-1-one
CID 157073972
4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-(2-methoxyethyl)-N-methylbenzenecarboximidamide
CID 146952095
4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-(furan-2-ylmethyl)-N-methylbenzenecarboximidamide
CID 159005397
N-[[3-[4-(azetidine-1-carboximidoyl)phenyl]-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 11668481
5-chloro-N-[[3-[4-(N,N-dimethylcarbamimidoyl)-2-(2-hydroxyethylamino)phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
CID 70331205
N-[2-(dimethylamino)ethyl]-N-methylbenzenecarboximidamide
CID 63725873
3-[3-(4-bromophenyl)-1,2-oxazol-5-yl]-1-(6-methyl-3-pyridinyl)propan-1-one
CID 158071727
1-(5-chlorothiophen-2-yl)-4-(4-methylphenyl)butane-1,4-dione;ethane
CID 144689529
4-[methyl-[3-(3-phenyl-1,2-oxazol-5-yl)propyl]amino]butanoic acid
CID 119135167

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzenecarboximidamide?
The IUPAC name of 4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzenecarboximidamide (CID 159592867) is 4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzenecarboximidamide.
What is the SMILES notation for 4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzenecarboximidamide?
The canonical SMILES for 4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzenecarboximidamide is [H]/N=C(/c1ccc(-c2cc(CCC(=O)c3ccc(Cl)s3)on2)cc1)N(C)CCN(C)C.
What is the InChIKey of 4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzenecarboximidamide?
The InChIKey is MKLQPXDPFJVAQZ-GYHWCHFESA-N. The full InChI is InChI=1S/C22H25ClN4O2S/c1-26(2)12-13-27(3)22(24)16-6-4-15(5-7-16)18-14-17(29-25-18)8-9-19(28)20-10-11-21(23)30-20/h4-7,10-11,14,24H,8-9,12-13H2,1-3H3/b24-22-.
What are the key properties of 4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzenecarboximidamide?
4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzenecarboximidamide has a molecular weight of 444.99 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzenecarboximidamide is sourced from PubChem (CID 159592867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).