5-ethynyl-N-[3-methyl-1-[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide

C24H25N3O4S — CID 87679845

IUPAC5-ethynyl-N-[3-methyl-1-[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
SMILESC#Cc1ccc(C(=O)NC2(C)CC(=O)N(c3ccc(N4CCOCCC4=O)c(C)c3)C2)s1
InChIInChI=1S/C24H25N3O4S/c1-4-18-6-8-20(32-18)23(30)25-24(3)14-22(29)27(15-24)17-5-7-19(16(2)13-17)26-10-12-31-11-9-21(26)28/h1,5-8,13H,9-12,14-15H2,2-3H3,(H,25,30)
InChIKeyRKHWUFWYTXOXOK-UHFFFAOYSA-N
MW451.55 g/mol
LogP2.72
Rot. Bonds4

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

5-ethynyl-N-[3-methyl-1-[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide (PubChem CID 87679845) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is 5-ethynyl-N-[3-methyl-1-[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-ethynyl-N-[3-methyl-1-[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
PubChem CID87679845
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC Name5-ethynyl-N-[3-methyl-1-[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
SMILESC#Cc1ccc(C(=O)NC2(C)CC(=O)N(c3ccc(N4CCOCCC4=O)c(C)c3)C2)s1
InChIInChI=1S/C24H25N3O4S/c1-4-18-6-8-20(32-18)23(30)25-24(3)14-22(29)27(15-24)17-5-7-19(16(2)13-17)26-10-12-31-11-9-21(26)28/h1,5-8,13H,9-12,14-15H2,2-3H3,(H,25,30)
InChIKeyRKHWUFWYTXOXOK-UHFFFAOYSA-N
XLogP2.72
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-ethynyl-N-[3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-1,1-dioxothietan-3-yl]thiophene-2-carboxamide
CID 11663123
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
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
N-[3-dimethoxyphosphoryl-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]-5-ethynylthiophene-2-carboxamide
CID 11511934
5-ethynyl-N-[(3R)-3-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]thiolan-3-yl]thiophene-2-carboxamide
CID 87573834
5-ethynyl-N-[1-[6-methyl-5-(3-oxomorpholin-4-yl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 72983870
(5-ethynylthiophen-2-yl) N-[3-[[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate
CID 87792575
5-bromo-N-[4-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 11555256
3-[(5-bromothiophene-2-carbonyl)amino]-N-[4-(5-imino-1,4-oxazepan-4-yl)-3-methylphenyl]oxolane-3-carboxamide
CID 69053523
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-bromothiophen-2-yl) N-[3-[[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate
CID 69465984
1-acetyl-4-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]piperidine-4-carboxamide
CID 69055139

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-N-[3-methyl-1-[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide?
The IUPAC name of 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) is 5-ethynyl-N-[3-methyl-1-[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-ethynyl-N-[3-methyl-1-[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-ethynyl-N-[3-methyl-1-[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide is C#Cc1ccc(C(=O)NC2(C)CC(=O)N(c3ccc(N4CCOCCC4=O)c(C)c3)C2)s1.
What is the InChIKey of 5-ethynyl-N-[3-methyl-1-[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide?
The InChIKey is RKHWUFWYTXOXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S/c1-4-18-6-8-20(32-18)23(30)25-24(3)14-22(29)27(15-24)17-5-7-19(16(2)13-17)26-10-12-31-11-9-21(26)28/h1,5-8,13H,9-12,14-15H2,2-3H3,(H,25,30).
What are the key properties of 5-ethynyl-N-[3-methyl-1-[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide?
5-ethynyl-N-[3-methyl-1-[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide has a molecular weight of 451.55 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-N-[3-methyl-1-[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 87679845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).