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

C22H21BrF3N3O5S — CID 90810431

IUPAC(5-bromothiophen-2-yl) N-[1-[[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]carbamoyl]cyclopentyl]carbamate
SMILESO=C(NC1(C(=O)Nc2ccc(N3CCOCC3=O)c(C(F)(F)F)c2)CCCC1)Oc1ccc(Br)s1
InChIInChI=1S/C22H21BrF3N3O5S/c23-16-5-6-18(35-16)34-20(32)28-21(7-1-2-8-21)19(31)27-13-3-4-15(14(11-13)22(24,25)26)29-9-10-33-12-17(29)30/h3-6,11H,1-2,7-10,12H2,(H,27,31)(H,28,32)
InChIKeyCZVVCWGKRKOROI-UHFFFAOYSA-N
MW576.39 g/mol
LogP4.93
Rot. Bonds5

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

(5-bromothiophen-2-yl) N-[1-[[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]carbamoyl]cyclopentyl]carbamate (PubChem CID 90810431) has the molecular formula C22H21BrF3N3O5S and a molecular weight of 576.39 g/mol. Its IUPAC name is (5-bromothiophen-2-yl) N-[1-[[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]carbamoyl]cyclopentyl]carbamate.

Molecular Properties

Compound Name(5-bromothiophen-2-yl) N-[1-[[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]carbamoyl]cyclopentyl]carbamate
PubChem CID90810431
Molecular FormulaC22H21BrF3N3O5S
Molecular Weight576.39 g/mol
Exact Mass575.03
IUPAC Name(5-bromothiophen-2-yl) N-[1-[[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]carbamoyl]cyclopentyl]carbamate
SMILESO=C(NC1(C(=O)Nc2ccc(N3CCOCC3=O)c(C(F)(F)F)c2)CCCC1)Oc1ccc(Br)s1
InChIInChI=1S/C22H21BrF3N3O5S/c23-16-5-6-18(35-16)34-20(32)28-21(7-1-2-8-21)19(31)27-13-3-4-15(14(11-13)22(24,25)26)29-9-10-33-12-17(29)30/h3-6,11H,1-2,7-10,12H2,(H,27,31)(H,28,32)
InChIKeyCZVVCWGKRKOROI-UHFFFAOYSA-N
XLogP4.93
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.39
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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-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-bromo-N-[2-methyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide
CID 69058430
(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
3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]oxolane-3-carboxamide
CID 69053609
(5-chlorothiophen-2-yl) N-[1-methyl-3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidin-3-yl]carbamate
CID 91255385
(5-bromothiophen-2-yl) N-[3-[[3-chloro-4-(2-iminopiperidin-1-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate
CID 91525158
(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-[[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]carbamoyl]cyclopentyl]carbamate?
The IUPAC name of (5-bromothiophen-2-yl) N-[1-[[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]carbamoyl]cyclopentyl]carbamate (CID 90810431) is (5-bromothiophen-2-yl) N-[1-[[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]carbamoyl]cyclopentyl]carbamate.
What is the SMILES notation for (5-bromothiophen-2-yl) N-[1-[[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]carbamoyl]cyclopentyl]carbamate?
The canonical SMILES for (5-bromothiophen-2-yl) N-[1-[[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]carbamoyl]cyclopentyl]carbamate is O=C(NC1(C(=O)Nc2ccc(N3CCOCC3=O)c(C(F)(F)F)c2)CCCC1)Oc1ccc(Br)s1.
What is the InChIKey of (5-bromothiophen-2-yl) N-[1-[[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]carbamoyl]cyclopentyl]carbamate?
The InChIKey is CZVVCWGKRKOROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrF3N3O5S/c23-16-5-6-18(35-16)34-20(32)28-21(7-1-2-8-21)19(31)27-13-3-4-15(14(11-13)22(24,25)26)29-9-10-33-12-17(29)30/h3-6,11H,1-2,7-10,12H2,(H,27,31)(H,28,32).
What are the key properties of (5-bromothiophen-2-yl) N-[1-[[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]carbamoyl]cyclopentyl]carbamate?
(5-bromothiophen-2-yl) N-[1-[[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]carbamoyl]cyclopentyl]carbamate has a molecular weight of 576.39 g/mol, XLogP of 4.93, 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-[[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]carbamoyl]cyclopentyl]carbamate is sourced from PubChem (CID 90810431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).