5-chloro-N-[[3-[4-[formyl(propyl)amino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide

C19H20ClN3O3S — CID 88591525

IUPAC5-chloro-N-[[3-[4-[formyl(propyl)amino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
SMILESCCCN(C=O)c1ccc(C2=NOC(CNC(=O)c3ccc(Cl)s3)C2)cc1
InChIInChI=1S/C19H20ClN3O3S/c1-2-9-23(12-24)14-5-3-13(4-6-14)16-10-15(26-22-16)11-21-19(25)17-7-8-18(20)27-17/h3-8,12,15H,2,9-11H2,1H3,(H,21,25)
InChIKeyGWRWLVRYQSSWQH-UHFFFAOYSA-N
MW405.91 g/mol
LogP3.70
Rot. Bonds8

About 5-chloro-N-[[3-[4-[formyl(propyl)amino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide

5-chloro-N-[[3-[4-[formyl(propyl)amino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide (PubChem CID 88591525) has the molecular formula C19H20ClN3O3S and a molecular weight of 405.91 g/mol. Its IUPAC name is 5-chloro-N-[[3-[4-[formyl(propyl)amino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[3-[4-[formyl(propyl)amino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
PubChem CID88591525
Molecular FormulaC19H20ClN3O3S
Molecular Weight405.91 g/mol
Exact Mass405.09
IUPAC Name5-chloro-N-[[3-[4-[formyl(propyl)amino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
SMILESCCCN(C=O)c1ccc(C2=NOC(CNC(=O)c3ccc(Cl)s3)C2)cc1
InChIInChI=1S/C19H20ClN3O3S/c1-2-9-23(12-24)14-5-3-13(4-6-14)16-10-15(26-22-16)11-21-19(25)17-7-8-18(20)27-17/h3-8,12,15H,2,9-11H2,1H3,(H,21,25)
InChIKeyGWRWLVRYQSSWQH-UHFFFAOYSA-N
XLogP3.70
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.91
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
CID 69252896
5-chloro-N-[[3-[4-(5-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
CID 69251890
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
3-[3-[4-[(2-aminopyrimidin-4-yl)-methylamino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-1-(5-chlorothiophen-2-yl)propan-1-one
CID 146918950
4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-(2-methoxyethyl)-N-methylbenzenecarboximidamide
CID 146952095
1-(5-chlorothiophen-2-yl)-3-[3-[4-[(2-ethoxy-4-pyridinyl)amino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propan-1-one
CID 158520975
methyl 2-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
CID 10800894
tert-butyl N-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]carbamate
CID 124709444
2,2,2-trifluoro-N-[[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 51689111
N-[[3-[4-(oxan-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 18698719
N-[[3-[4-(2-oxothian-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 70127084
N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 167894639

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[3-[4-[formyl(propyl)amino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[[3-[4-[formyl(propyl)amino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide (CID 88591525) is 5-chloro-N-[[3-[4-[formyl(propyl)amino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[[3-[4-[formyl(propyl)amino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[[3-[4-[formyl(propyl)amino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide is CCCN(C=O)c1ccc(C2=NOC(CNC(=O)c3ccc(Cl)s3)C2)cc1.
What is the InChIKey of 5-chloro-N-[[3-[4-[formyl(propyl)amino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?
The InChIKey is GWRWLVRYQSSWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3S/c1-2-9-23(12-24)14-5-3-13(4-6-14)16-10-15(26-22-16)11-21-19(25)17-7-8-18(20)27-17/h3-8,12,15H,2,9-11H2,1H3,(H,21,25).
What are the key properties of 5-chloro-N-[[3-[4-[formyl(propyl)amino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?
5-chloro-N-[[3-[4-[formyl(propyl)amino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide has a molecular weight of 405.91 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[3-[4-[formyl(propyl)amino]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 88591525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).