3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]oxolane-3-carboxamide

C21H21BrClN3O4S — CID 68637675

IUPAC3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]oxolane-3-carboxamide
SMILESO=C(NC1(C(=O)Nc2ccc(C(=O)N3CCCC3)c(Cl)c2)CCOC1)c1ccc(Br)s1
InChIInChI=1S/C21H21BrClN3O4S/c22-17-6-5-16(31-17)18(27)25-21(7-10-30-12-21)20(29)24-13-3-4-14(15(23)11-13)19(28)26-8-1-2-9-26/h3-6,11H,1-2,7-10,12H2,(H,24,29)(H,25,27)
InChIKeyIJWAXSIQWZMQDJ-UHFFFAOYSA-N
MW526.84 g/mol
LogP3.93
Rot. Bonds5

About 3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]oxolane-3-carboxamide

3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]oxolane-3-carboxamide (PubChem CID 68637675) has the molecular formula C21H21BrClN3O4S and a molecular weight of 526.84 g/mol. Its IUPAC name is 3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]oxolane-3-carboxamide.

Molecular Properties

Compound Name3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]oxolane-3-carboxamide
PubChem CID68637675
Molecular FormulaC21H21BrClN3O4S
Molecular Weight526.84 g/mol
Exact Mass525.01
IUPAC Name3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]oxolane-3-carboxamide
SMILESO=C(NC1(C(=O)Nc2ccc(C(=O)N3CCCC3)c(Cl)c2)CCOC1)c1ccc(Br)s1
InChIInChI=1S/C21H21BrClN3O4S/c22-17-6-5-16(31-17)18(27)25-21(7-10-30-12-21)20(29)24-13-3-4-14(15(23)11-13)19(28)26-8-1-2-9-26/h3-6,11H,1-2,7-10,12H2,(H,24,29)(H,25,27)
InChIKeyIJWAXSIQWZMQDJ-UHFFFAOYSA-N
XLogP3.93
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.84
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-bromo-4-(pyrrolidine-1-carbonyl)phenyl]-4-[(5-bromothiophene-2-carbonyl)amino]oxane-4-carboxamide
CID 68638400
3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]oxetane-3-carboxamide
CID 69053440
3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]oxolane-3-carboxamide
CID 69053609
1-amino-N-[3-chloro-4-(piperidine-1-carbonyl)phenyl]cyclopropane-1-carboxamide
CID 119776900
3-[(5-bromothiophene-2-carbonyl)amino]-N-[4-(5-imino-1,4-oxazepan-4-yl)-3-methylphenyl]oxolane-3-carboxamide
CID 69053523
1-amino-N-[3-chloro-4-(piperidine-1-carbonyl)phenyl]cyclopropane-1-carboxamide;hydrochloride
CID 119776899
(5-bromothiophen-2-yl) N-[3-[[3-chloro-4-(2-iminopiperidin-1-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate
CID 91525158
(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-N-(3-methylspiro[2,5-dihydro-1H-3-benzazepine-4,1'-cyclopropane]-8-yl)oxolane-3-carboxamide
CID 59621204
(3S)-3-[(5-bromothiophene-2-carbonyl)amino]-N-[4-(5-cyanoimino-1,4-oxazepan-4-yl)phenyl]oxolane-3-carboxamide;methoxymethane
CID 143713778
(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-N-[(5S)-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxolane-3-carboxamide
CID 59621135
3-[(5-chlorothiophene-2-carbonyl)amino]oxolane-3-carboxylic acid
CID 59621215
(3S)-3-[(5-chlorothiophene-2-carbonyl)amino]oxolane-3-carboxylic acid
CID 59621148

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]oxolane-3-carboxamide?
The IUPAC name of 3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]oxolane-3-carboxamide (CID 68637675) is 3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]oxolane-3-carboxamide.
What is the SMILES notation for 3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]oxolane-3-carboxamide?
The canonical SMILES for 3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]oxolane-3-carboxamide is O=C(NC1(C(=O)Nc2ccc(C(=O)N3CCCC3)c(Cl)c2)CCOC1)c1ccc(Br)s1.
What is the InChIKey of 3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]oxolane-3-carboxamide?
The InChIKey is IJWAXSIQWZMQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClN3O4S/c22-17-6-5-16(31-17)18(27)25-21(7-10-30-12-21)20(29)24-13-3-4-14(15(23)11-13)19(28)26-8-1-2-9-26/h3-6,11H,1-2,7-10,12H2,(H,24,29)(H,25,27).
What are the key properties of 3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]oxolane-3-carboxamide?
3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]oxolane-3-carboxamide has a molecular weight of 526.84 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]oxolane-3-carboxamide is sourced from PubChem (CID 68637675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).