3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]oxetane-3-carboxamide

C19H17BrClN3O5S — CID 69053440

IUPAC3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]oxetane-3-carboxamide
SMILESO=C(NC1(C(=O)Nc2ccc(N3CCOCC3=O)c(Cl)c2)COC1)c1ccc(Br)s1
InChIInChI=1S/C19H17BrClN3O5S/c20-15-4-3-14(30-15)17(26)23-19(9-29-10-19)18(27)22-11-1-2-13(12(21)7-11)24-5-6-28-8-16(24)25/h1-4,7H,5-6,8-10H2,(H,22,27)(H,23,26)
InChIKeyZQTBCPGQXJYZGS-UHFFFAOYSA-N
MW514.79 g/mol
LogP2.66
Rot. Bonds5

About 3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]oxetane-3-carboxamide

3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]oxetane-3-carboxamide (PubChem CID 69053440) has the molecular formula C19H17BrClN3O5S and a molecular weight of 514.79 g/mol. Its IUPAC name is 3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]oxetane-3-carboxamide.

Molecular Properties

Compound Name3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]oxetane-3-carboxamide
PubChem CID69053440
Molecular FormulaC19H17BrClN3O5S
Molecular Weight514.79 g/mol
Exact Mass512.98
IUPAC Name3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]oxetane-3-carboxamide
SMILESO=C(NC1(C(=O)Nc2ccc(N3CCOCC3=O)c(Cl)c2)COC1)c1ccc(Br)s1
InChIInChI=1S/C19H17BrClN3O5S/c20-15-4-3-14(30-15)17(26)23-19(9-29-10-19)18(27)22-11-1-2-13(12(21)7-11)24-5-6-28-8-16(24)25/h1-4,7H,5-6,8-10H2,(H,22,27)(H,23,26)
InChIKeyZQTBCPGQXJYZGS-UHFFFAOYSA-N
XLogP2.66
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.79
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]oxolane-3-carboxamide
CID 69053609
(5-bromothiophen-2-yl) N-[3-[[3-chloro-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]carbamoyl]oxetan-3-yl]carbamate
CID 69467427
3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]oxolane-3-carboxamide
CID 68637675
(5-bromothiophen-2-yl) N-[1-[[3-bromo-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclopentyl]carbamate
CID 90983061
1-acetyl-4-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]piperidine-4-carboxamide
CID 69055139
1-amino-N-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]cyclohexane-1-carboxamide
CID 69053661
5-bromo-N-[1-[[4-(3-iminomorpholin-4-yl)-3-methylphenyl]carbamoyl]cyclobutyl]thiophene-2-carboxamide
CID 69055172
3-[(5-bromothiophene-2-carbonyl)amino]-N-[4-(5-imino-1,4-oxazepan-4-yl)-3-methylphenyl]oxolane-3-carboxamide
CID 69053523
(5-bromothiophen-2-yl) N-[1-[[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]carbamoyl]cyclopentyl]carbamate
CID 90810431
5-bromo-N-[2-methyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide
CID 69058430
5-ethynyl-N-[3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-1,1-dioxothietan-3-yl]thiophene-2-carboxamide
CID 11663123
N-[(2S)-1-[3-chloro-4-(3-oxomorpholin-4-yl)anilino]-4-hydroxy-2-iodo-1-oxobutan-2-yl]-5-ethynylthiophene-2-carboxamide
CID 89260569

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]oxetane-3-carboxamide?
The IUPAC name of 3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]oxetane-3-carboxamide (CID 69053440) is 3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]oxetane-3-carboxamide.
What is the SMILES notation for 3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]oxetane-3-carboxamide?
The canonical SMILES for 3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]oxetane-3-carboxamide is O=C(NC1(C(=O)Nc2ccc(N3CCOCC3=O)c(Cl)c2)COC1)c1ccc(Br)s1.
What is the InChIKey of 3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]oxetane-3-carboxamide?
The InChIKey is ZQTBCPGQXJYZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClN3O5S/c20-15-4-3-14(30-15)17(26)23-19(9-29-10-19)18(27)22-11-1-2-13(12(21)7-11)24-5-6-28-8-16(24)25/h1-4,7H,5-6,8-10H2,(H,22,27)(H,23,26).
What are the key properties of 3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]oxetane-3-carboxamide?
3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]oxetane-3-carboxamide has a molecular weight of 514.79 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]oxetane-3-carboxamide is sourced from PubChem (CID 69053440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).