5-bromo-N-[5-methylidene-1-[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]pyrrolidin-3-yl]thiophene-2-carboxamide

C22H24BrN3O3S — CID 143254163

IUPAC5-bromo-N-[5-methylidene-1-[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]pyrrolidin-3-yl]thiophene-2-carboxamide
SMILESC=C1CC(NC(=O)c2ccc(Br)s2)CN1c1ccc(N2CCOCCC2=O)c(C)c1
InChIInChI=1S/C22H24BrN3O3S/c1-14-11-17(3-4-18(14)25-8-10-29-9-7-21(25)27)26-13-16(12-15(26)2)24-22(28)19-5-6-20(23)30-19/h3-6,11,16H,2,7-10,12-13H2,1H3,(H,24,28)
InChIKeyVTNFPQHGCPLTGC-UHFFFAOYSA-N
MW490.42 g/mol
LogP4.09
Rot. Bonds4

About 5-bromo-N-[5-methylidene-1-[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]pyrrolidin-3-yl]thiophene-2-carboxamide

5-bromo-N-[5-methylidene-1-[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]pyrrolidin-3-yl]thiophene-2-carboxamide (PubChem CID 143254163) has the molecular formula C22H24BrN3O3S and a molecular weight of 490.42 g/mol. Its IUPAC name is 5-bromo-N-[5-methylidene-1-[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]pyrrolidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[5-methylidene-1-[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]pyrrolidin-3-yl]thiophene-2-carboxamide
PubChem CID143254163
Molecular FormulaC22H24BrN3O3S
Molecular Weight490.42 g/mol
Exact Mass489.07
IUPAC Name5-bromo-N-[5-methylidene-1-[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]pyrrolidin-3-yl]thiophene-2-carboxamide
SMILESC=C1CC(NC(=O)c2ccc(Br)s2)CN1c1ccc(N2CCOCCC2=O)c(C)c1
InChIInChI=1S/C22H24BrN3O3S/c1-14-11-17(3-4-18(14)25-8-10-29-9-7-21(25)27)26-13-16(12-15(26)2)24-22(28)19-5-6-20(23)30-19/h3-6,11,16H,2,7-10,12-13H2,1H3,(H,24,28)
InChIKeyVTNFPQHGCPLTGC-UHFFFAOYSA-N
XLogP4.09
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.42
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-[(4R)-4-methoxy-1-[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 11511970
5-bromo-N-[(3R)-1-[3-methyl-4-(4-methyl-2-oxopiperazin-1-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 69075657
5-bromo-N-[4-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 11555256
5-bromo-N-[(4R)-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-5-oxo-4-propylpyrrolidin-3-yl]thiophene-2-carboxamide
CID 143254118
5-bromo-N-[1-[3-methyl-4-(2-methylmorpholine-4-carbonyl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 58713416
5-bromo-N-[1-[3-methyl-4-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 58713461
5-bromo-N-[(3R)-5-oxo-1-[5-(3-oxomorpholin-4-yl)-2-pyridinyl]pyrrolidin-3-yl]thiophene-2-carboxamide
CID 11568908
(5-bromothiophen-2-yl) N-[(3R,4R)-4-methyl-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-5-oxopyrrolidin-3-yl]carbamate
CID 69378446
CID 89075726
CID 89075726
5-ethynyl-N-[3-methyl-1-[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 87679845
3-[(5-bromothiophene-2-carbonyl)amino]-N-[4-(5-imino-1,4-oxazepan-4-yl)-3-methylphenyl]oxolane-3-carboxamide
CID 69053523
N-[1-[4-[2-(aminomethyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-5-bromothiophene-2-carboxamide
CID 58713494

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[5-methylidene-1-[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]pyrrolidin-3-yl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[5-methylidene-1-[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]pyrrolidin-3-yl]thiophene-2-carboxamide (CID 143254163) is 5-bromo-N-[5-methylidene-1-[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]pyrrolidin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[5-methylidene-1-[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]pyrrolidin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[5-methylidene-1-[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]pyrrolidin-3-yl]thiophene-2-carboxamide is C=C1CC(NC(=O)c2ccc(Br)s2)CN1c1ccc(N2CCOCCC2=O)c(C)c1.
What is the InChIKey of 5-bromo-N-[5-methylidene-1-[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]pyrrolidin-3-yl]thiophene-2-carboxamide?
The InChIKey is VTNFPQHGCPLTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O3S/c1-14-11-17(3-4-18(14)25-8-10-29-9-7-21(25)27)26-13-16(12-15(26)2)24-22(28)19-5-6-20(23)30-19/h3-6,11,16H,2,7-10,12-13H2,1H3,(H,24,28).
What are the key properties of 5-bromo-N-[5-methylidene-1-[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]pyrrolidin-3-yl]thiophene-2-carboxamide?
5-bromo-N-[5-methylidene-1-[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]pyrrolidin-3-yl]thiophene-2-carboxamide has a molecular weight of 490.42 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[5-methylidene-1-[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]pyrrolidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 143254163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).