(5-bromothiophen-2-yl) N-[1-[[3-bromo-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclopentyl]carbamate

C21H21Br2N3O5S — CID 90983061

IUPAC(5-bromothiophen-2-yl) N-[1-[[3-bromo-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclopentyl]carbamate
SMILESO=C(NC1(C(=O)Nc2ccc(N3CCOCC3=O)c(Br)c2)CCCC1)Oc1ccc(Br)s1
InChIInChI=1S/C21H21Br2N3O5S/c22-14-11-13(3-4-15(14)26-9-10-30-12-17(26)27)24-19(28)21(7-1-2-8-21)25-20(29)31-18-6-5-16(23)32-18/h3-6,11H,1-2,7-10,12H2,(H,24,28)(H,25,29)
InChIKeyKHAAXWBHAWOEHM-UHFFFAOYSA-N
MW587.29 g/mol
LogP4.68
Rot. Bonds5

About (5-bromothiophen-2-yl) N-[1-[[3-bromo-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclopentyl]carbamate

(5-bromothiophen-2-yl) N-[1-[[3-bromo-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclopentyl]carbamate (PubChem CID 90983061) has the molecular formula C21H21Br2N3O5S and a molecular weight of 587.29 g/mol. Its IUPAC name is (5-bromothiophen-2-yl) N-[1-[[3-bromo-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclopentyl]carbamate.

Molecular Properties

Compound Name(5-bromothiophen-2-yl) N-[1-[[3-bromo-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclopentyl]carbamate
PubChem CID90983061
Molecular FormulaC21H21Br2N3O5S
Molecular Weight587.29 g/mol
Exact Mass584.96
IUPAC Name(5-bromothiophen-2-yl) N-[1-[[3-bromo-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclopentyl]carbamate
SMILESO=C(NC1(C(=O)Nc2ccc(N3CCOCC3=O)c(Br)c2)CCCC1)Oc1ccc(Br)s1
InChIInChI=1S/C21H21Br2N3O5S/c22-14-11-13(3-4-15(14)26-9-10-30-12-17(26)27)24-19(28)21(7-1-2-8-21)25-20(29)31-18-6-5-16(23)32-18/h3-6,11H,1-2,7-10,12H2,(H,24,28)(H,25,29)
InChIKeyKHAAXWBHAWOEHM-UHFFFAOYSA-N
XLogP4.68
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.29
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(5-bromothiophen-2-yl) N-[1-[[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]carbamoyl]cyclopentyl]carbamate
CID 90810431
(5-bromothiophen-2-yl) N-[1-acetyl-4-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]piperidin-4-yl]carbamate
CID 91387562
(5-chlorothiophen-2-yl) N-[1-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclobutyl]carbamate
CID 91247668
(5-bromothiophen-2-yl) N-[3-[[3-chloro-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]carbamoyl]oxetan-3-yl]carbamate
CID 69467427
(5-bromothiophen-2-yl) N-[3-[[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate
CID 69465984
(5-bromothiophen-2-yl) N-[3-[[3-methyl-4-(3-sulfanylidenemorpholin-4-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate
CID 90820046
3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]oxetane-3-carboxamide
CID 69053440
(5-chlorothiophen-2-yl) N-[1-methyl-3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidin-3-yl]carbamate
CID 91255385
3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]oxolane-3-carboxamide
CID 69053609
(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-[3-[[4-(5-cyanoimino-1,4-oxazepan-4-yl)-3-methylphenyl]carbamoyl]oxolan-3-yl]carbamate
CID 87846814
(5-ethynylthiophen-2-yl) N-[3-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate
CID 91448124

Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-2-yl) N-[1-[[3-bromo-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclopentyl]carbamate?
The IUPAC name of (5-bromothiophen-2-yl) N-[1-[[3-bromo-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclopentyl]carbamate (CID 90983061) is (5-bromothiophen-2-yl) N-[1-[[3-bromo-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclopentyl]carbamate.
What is the SMILES notation for (5-bromothiophen-2-yl) N-[1-[[3-bromo-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclopentyl]carbamate?
The canonical SMILES for (5-bromothiophen-2-yl) N-[1-[[3-bromo-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclopentyl]carbamate is O=C(NC1(C(=O)Nc2ccc(N3CCOCC3=O)c(Br)c2)CCCC1)Oc1ccc(Br)s1.
What is the InChIKey of (5-bromothiophen-2-yl) N-[1-[[3-bromo-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclopentyl]carbamate?
The InChIKey is KHAAXWBHAWOEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Br2N3O5S/c22-14-11-13(3-4-15(14)26-9-10-30-12-17(26)27)24-19(28)21(7-1-2-8-21)25-20(29)31-18-6-5-16(23)32-18/h3-6,11H,1-2,7-10,12H2,(H,24,28)(H,25,29).
What are the key properties of (5-bromothiophen-2-yl) N-[1-[[3-bromo-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclopentyl]carbamate?
(5-bromothiophen-2-yl) N-[1-[[3-bromo-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclopentyl]carbamate has a molecular weight of 587.29 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-2-yl) N-[1-[[3-bromo-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclopentyl]carbamate is sourced from PubChem (CID 90983061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).