5-chloro-N-methyl-N-[[3-[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide

C21H19ClN4O2S — CID 11524724

IUPAC5-chloro-N-methyl-N-[[3-[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
SMILES[H]/N=C(/c1ccc(-c2cc(CN(C)C(=O)c3ccc(Cl)s3)on2)cc1)N(C)CC#C
InChIInChI=1S/C21H19ClN4O2S/c1-4-11-25(2)20(23)15-7-5-14(6-8-15)17-12-16(28-24-17)13-26(3)21(27)18-9-10-19(22)29-18/h1,5-10,12,23H,11,13H2,2-3H3/b23-20-
InChIKeyIKDBEZRCQWQSKE-ATJXCDBQSA-N
MW426.93 g/mol
LogP4.22
Rot. Bonds6

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

5-chloro-N-methyl-N-[[3-[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide (PubChem CID 11524724) has the molecular formula C21H19ClN4O2S and a molecular weight of 426.93 g/mol. Its IUPAC name is 5-chloro-N-methyl-N-[[3-[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-methyl-N-[[3-[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
PubChem CID11524724
Molecular FormulaC21H19ClN4O2S
Molecular Weight426.93 g/mol
Exact Mass426.09
IUPAC Name5-chloro-N-methyl-N-[[3-[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
SMILES[H]/N=C(/c1ccc(-c2cc(CN(C)C(=O)c3ccc(Cl)s3)on2)cc1)N(C)CC#C
InChIInChI=1S/C21H19ClN4O2S/c1-4-11-25(2)20(23)15-7-5-14(6-8-15)17-12-16(28-24-17)13-26(3)21(27)18-9-10-19(22)29-18/h1,5-10,12,23H,11,13H2,2-3H3/b23-20-
InChIKeyIKDBEZRCQWQSKE-ATJXCDBQSA-N
XLogP4.22
TPSA73.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-chloro-N-methyl-N-[[3-[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)phenyl]-1,2-oxazol-5-yl]methyl]thiophene-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

4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-N-(furan-2-ylmethyl)-N-methylbenzenecarboximidamide
CID 158700779
4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzenecarboximidamide
CID 159592867
N-[[3-[4-(azetidine-1-carboximidoyl)phenyl]-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 11668481
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
5-chloro-N-[[3-[4-(N,N-dimethylcarbamimidoyl)-2-(2-hydroxyethylamino)phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
CID 70331205
1-(5-chlorothiophen-2-yl)-3-[3-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-1,2-oxazol-5-yl]propan-1-one
CID 158474317
N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2,1,3-benzoxadiazole-5-carboxamide
CID 70786939
N-methyl-N-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]-2H-benzotriazole-5-carboxamide
CID 70771738
N,1-dimethyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrazole-4-carboxamide
CID 70777582
4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-(2-methoxyethyl)-N-methylbenzenecarboximidamide
CID 146952095
2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl-methylamino]propanoic acid
CID 75384716
3-[3-(6-chloro-3-pyridinyl)-1,2-oxazol-5-yl]-1-(5-chlorothiophen-2-yl)propan-1-one
CID 157073972

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-methyl-N-[[3-[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of 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) is 5-chloro-N-methyl-N-[[3-[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-methyl-N-[[3-[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-methyl-N-[[3-[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide is [H]/N=C(/c1ccc(-c2cc(CN(C)C(=O)c3ccc(Cl)s3)on2)cc1)N(C)CC#C.
What is the InChIKey of 5-chloro-N-methyl-N-[[3-[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?
The InChIKey is IKDBEZRCQWQSKE-ATJXCDBQSA-N. The full InChI is InChI=1S/C21H19ClN4O2S/c1-4-11-25(2)20(23)15-7-5-14(6-8-15)17-12-16(28-24-17)13-26(3)21(27)18-9-10-19(22)29-18/h1,5-10,12,23H,11,13H2,2-3H3/b23-20-.
What are the key properties of 5-chloro-N-methyl-N-[[3-[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?
5-chloro-N-methyl-N-[[3-[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide has a molecular weight of 426.93 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-methyl-N-[[3-[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 11524724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).