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

C22H24BrN3O5S — CID 11511970

IUPAC5-bromo-N-[(4R)-4-methoxy-1-[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
SMILESCO[C@H]1C(=O)N(c2ccc(N3CCOCCC3=O)c(C)c2)CC1NC(=O)c1ccc(Br)s1
InChIInChI=1S/C22H24BrN3O5S/c1-13-11-14(3-4-16(13)25-8-10-31-9-7-19(25)27)26-12-15(20(30-2)22(26)29)24-21(28)17-5-6-18(23)32-17/h3-6,11,15,20H,7-10,12H2,1-2H3,(H,24,28)/t15?,20-/m1/s1
InChIKeyTWQQYAFFVBXFSK-YQYDADCPSA-N
MW522.42 g/mol
LogP2.73
Rot. Bonds5

About 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

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 (PubChem CID 11511970) has the molecular formula C22H24BrN3O5S and a molecular weight of 522.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-bromo-N-[(4R)-4-methoxy-1-[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
PubChem CID11511970
Molecular FormulaC22H24BrN3O5S
Molecular Weight522.42 g/mol
Exact Mass521.06
IUPAC Name5-bromo-N-[(4R)-4-methoxy-1-[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
SMILESCO[C@H]1C(=O)N(c2ccc(N3CCOCCC3=O)c(C)c2)CC1NC(=O)c1ccc(Br)s1
InChIInChI=1S/C22H24BrN3O5S/c1-13-11-14(3-4-16(13)25-8-10-31-9-7-19(25)27)26-12-15(20(30-2)22(26)29)24-21(28)17-5-6-18(23)32-17/h3-6,11,15,20H,7-10,12H2,1-2H3,(H,24,28)/t15?,20-/m1/s1
InChIKeyTWQQYAFFVBXFSK-YQYDADCPSA-N
XLogP2.73
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[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)-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-[(3R,4R)-4-methyl-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-5-oxopyrrolidin-3-yl]carbamate
CID 69378446
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-[1-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]-5-oxo-4-(pyridin-2-ylmethyl)pyrrolidin-3-yl]thiophene-2-carboxamide
CID 69066635
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
1-[(5-bromothiophene-2-carbonyl)amino]-1-(cyclopropylmethyl)-3-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]urea
CID 67100549
(5-bromothiophen-2-yl) N-[3-[[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate
CID 69465984
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-[1-[3-methyl-4-(2-methylmorpholine-4-carbonyl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 58713416
5-bromo-N-[(3R)-5-oxo-1-[5-(3-oxomorpholin-4-yl)-2-pyridinyl]pyrrolidin-3-yl]thiophene-2-carboxamide
CID 11568908

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@H]1C(=O)N(c2ccc(N3CCOCCC3=O)c(C)c2)CC1NC(=O)c1ccc(Br)s1.
What is the InChIKey of 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?
The InChIKey is TWQQYAFFVBXFSK-YQYDADCPSA-N. The full InChI is InChI=1S/C22H24BrN3O5S/c1-13-11-14(3-4-16(13)25-8-10-31-9-7-19(25)27)26-12-15(20(30-2)22(26)29)24-21(28)17-5-6-18(23)32-17/h3-6,11,15,20H,7-10,12H2,1-2H3,(H,24,28)/t15?,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 522.42 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11511970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).