(5-bromothiophen-2-yl) N-[3-[[3-chloro-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]carbamoyl]oxetan-3-yl]carbamate

C20H19BrClN3O6S — CID 69467427

IUPAC(5-bromothiophen-2-yl) N-[3-[[3-chloro-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]carbamoyl]oxetan-3-yl]carbamate
SMILESO=C(NC1(C(=O)Nc2ccc(N3CCOCCC3=O)c(Cl)c2)COC1)Oc1ccc(Br)s1
InChIInChI=1S/C20H19BrClN3O6S/c21-15-3-4-17(32-15)31-19(28)24-20(10-30-11-20)18(27)23-12-1-2-14(13(22)9-12)25-6-8-29-7-5-16(25)26/h1-4,9H,5-8,10-11H2,(H,23,27)(H,24,28)
InChIKeyQLAUBBGXKCGNQJ-UHFFFAOYSA-N
MW544.81 g/mol
LogP3.41
Rot. Bonds5

About (5-bromothiophen-2-yl) N-[3-[[3-chloro-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]carbamoyl]oxetan-3-yl]carbamate

(5-bromothiophen-2-yl) N-[3-[[3-chloro-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]carbamoyl]oxetan-3-yl]carbamate (PubChem CID 69467427) has the molecular formula C20H19BrClN3O6S and a molecular weight of 544.81 g/mol. Its IUPAC name is (5-bromothiophen-2-yl) N-[3-[[3-chloro-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]carbamoyl]oxetan-3-yl]carbamate.

Molecular Properties

Compound Name(5-bromothiophen-2-yl) N-[3-[[3-chloro-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]carbamoyl]oxetan-3-yl]carbamate
PubChem CID69467427
Molecular FormulaC20H19BrClN3O6S
Molecular Weight544.81 g/mol
Exact Mass542.99
IUPAC Name(5-bromothiophen-2-yl) N-[3-[[3-chloro-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]carbamoyl]oxetan-3-yl]carbamate
SMILESO=C(NC1(C(=O)Nc2ccc(N3CCOCCC3=O)c(Cl)c2)COC1)Oc1ccc(Br)s1
InChIInChI=1S/C20H19BrClN3O6S/c21-15-3-4-17(32-15)31-19(28)24-20(10-30-11-20)18(27)23-12-1-2-14(13(22)9-12)25-6-8-29-7-5-16(25)26/h1-4,9H,5-8,10-11H2,(H,23,27)(H,24,28)
InChIKeyQLAUBBGXKCGNQJ-UHFFFAOYSA-N
XLogP3.41
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.81
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(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-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]oxetane-3-carboxamide
CID 69053440
(5-bromothiophen-2-yl) N-[3-[[3-chloro-4-(2-iminopiperidin-1-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate
CID 91525158
(5-bromothiophen-2-yl) N-[1-[[3-bromo-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclopentyl]carbamate
CID 90983061
(5-bromothiophen-2-yl) N-[1-acetyl-4-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]piperidin-4-yl]carbamate
CID 91387562
(5-bromothiophen-2-yl) N-[1-[[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]carbamoyl]cyclopentyl]carbamate
CID 90810431
(5-bromothiophen-2-yl) N-[3-[[4-(5-cyanoimino-1,4-oxazepan-4-yl)-3-methylphenyl]carbamoyl]oxolan-3-yl]carbamate
CID 87846814
(5-bromothiophen-2-yl) N-[3-[[3-methyl-4-(3-sulfanylidenemorpholin-4-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate
CID 90820046
(5-chlorothiophen-2-yl) N-[1-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclobutyl]carbamate
CID 91247668
(5-chlorothiophen-2-yl) N-[1-methyl-3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidin-3-yl]carbamate
CID 91255385
(5-ethynylthiophen-2-yl) N-[3-[[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate
CID 87792575
(5-chlorothiophen-2-yl) N-[1-[3-chloro-4-(3-oxomorpholin-4-yl)anilino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 91569108

Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-2-yl) N-[3-[[3-chloro-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]carbamoyl]oxetan-3-yl]carbamate?
The IUPAC name of (5-bromothiophen-2-yl) N-[3-[[3-chloro-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]carbamoyl]oxetan-3-yl]carbamate (CID 69467427) is (5-bromothiophen-2-yl) N-[3-[[3-chloro-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]carbamoyl]oxetan-3-yl]carbamate.
What is the SMILES notation for (5-bromothiophen-2-yl) N-[3-[[3-chloro-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]carbamoyl]oxetan-3-yl]carbamate?
The canonical SMILES for (5-bromothiophen-2-yl) N-[3-[[3-chloro-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]carbamoyl]oxetan-3-yl]carbamate is O=C(NC1(C(=O)Nc2ccc(N3CCOCCC3=O)c(Cl)c2)COC1)Oc1ccc(Br)s1.
What is the InChIKey of (5-bromothiophen-2-yl) N-[3-[[3-chloro-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]carbamoyl]oxetan-3-yl]carbamate?
The InChIKey is QLAUBBGXKCGNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrClN3O6S/c21-15-3-4-17(32-15)31-19(28)24-20(10-30-11-20)18(27)23-12-1-2-14(13(22)9-12)25-6-8-29-7-5-16(25)26/h1-4,9H,5-8,10-11H2,(H,23,27)(H,24,28).
What are the key properties of (5-bromothiophen-2-yl) N-[3-[[3-chloro-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]carbamoyl]oxetan-3-yl]carbamate?
(5-bromothiophen-2-yl) N-[3-[[3-chloro-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]carbamoyl]oxetan-3-yl]carbamate has a molecular weight of 544.81 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-2-yl) N-[3-[[3-chloro-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]carbamoyl]oxetan-3-yl]carbamate is sourced from PubChem (CID 69467427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).