(5-bromothiophen-2-yl) N-[1-acetyl-4-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]piperidin-4-yl]carbamate

C24H27BrN4O6S — CID 91387562

IUPAC(5-bromothiophen-2-yl) N-[1-acetyl-4-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]piperidin-4-yl]carbamate
SMILESCC(=O)N1CCC(NC(=O)Oc2ccc(Br)s2)(C(=O)Nc2ccc(N3CCOCC3=O)c(C)c2)CC1
InChIInChI=1S/C24H27BrN4O6S/c1-15-13-17(3-4-18(15)29-11-12-34-14-20(29)31)26-22(32)24(7-9-28(10-8-24)16(2)30)27-23(33)35-21-6-5-19(25)36-21/h3-6,13H,7-12,14H2,1-2H3,(H,26,32)(H,27,33)
InChIKeyAQUPPYLWMQODRP-UHFFFAOYSA-N
MW579.47 g/mol
LogP3.29
Rot. Bonds5

About (5-bromothiophen-2-yl) N-[1-acetyl-4-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]piperidin-4-yl]carbamate

(5-bromothiophen-2-yl) N-[1-acetyl-4-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]piperidin-4-yl]carbamate (PubChem CID 91387562) has the molecular formula C24H27BrN4O6S and a molecular weight of 579.47 g/mol. Its IUPAC name is (5-bromothiophen-2-yl) N-[1-acetyl-4-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Name(5-bromothiophen-2-yl) N-[1-acetyl-4-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]piperidin-4-yl]carbamate
PubChem CID91387562
Molecular FormulaC24H27BrN4O6S
Molecular Weight579.47 g/mol
Exact Mass578.08
IUPAC Name(5-bromothiophen-2-yl) N-[1-acetyl-4-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]piperidin-4-yl]carbamate
SMILESCC(=O)N1CCC(NC(=O)Oc2ccc(Br)s2)(C(=O)Nc2ccc(N3CCOCC3=O)c(C)c2)CC1
InChIInChI=1S/C24H27BrN4O6S/c1-15-13-17(3-4-18(15)29-11-12-34-14-20(29)31)26-22(32)24(7-9-28(10-8-24)16(2)30)27-23(33)35-21-6-5-19(25)36-21/h3-6,13H,7-12,14H2,1-2H3,(H,26,32)(H,27,33)
InChIKeyAQUPPYLWMQODRP-UHFFFAOYSA-N
XLogP3.29
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.47
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-[3-[[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate
CID 69465984
(5-chlorothiophen-2-yl) N-[1-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclobutyl]carbamate
CID 91247668
(5-bromothiophen-2-yl) N-[1-[[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]carbamoyl]cyclopentyl]carbamate
CID 90810431
(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-methyl-4-(3-sulfanylidenemorpholin-4-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate
CID 90820046
1-acetyl-4-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]piperidine-4-carboxamide
CID 69055139
(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-[[4-(5-cyanoimino-1,4-oxazepan-4-yl)-3-methylphenyl]carbamoyl]oxolan-3-yl]carbamate
CID 87846814
(5-bromothiophen-2-yl) N-[(2R)-1-[2-fluoro-5-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-methoxy-1-oxopropan-2-yl]carbamate
CID 90991988
(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-chlorothiophen-2-yl) N-[2-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-2-oxo-1-phenylethyl]carbamate
CID 91492676

Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-2-yl) N-[1-acetyl-4-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]piperidin-4-yl]carbamate?
The IUPAC name of (5-bromothiophen-2-yl) N-[1-acetyl-4-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]piperidin-4-yl]carbamate (CID 91387562) is (5-bromothiophen-2-yl) N-[1-acetyl-4-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]piperidin-4-yl]carbamate.
What is the SMILES notation for (5-bromothiophen-2-yl) N-[1-acetyl-4-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]piperidin-4-yl]carbamate?
The canonical SMILES for (5-bromothiophen-2-yl) N-[1-acetyl-4-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]piperidin-4-yl]carbamate is CC(=O)N1CCC(NC(=O)Oc2ccc(Br)s2)(C(=O)Nc2ccc(N3CCOCC3=O)c(C)c2)CC1.
What is the InChIKey of (5-bromothiophen-2-yl) N-[1-acetyl-4-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]piperidin-4-yl]carbamate?
The InChIKey is AQUPPYLWMQODRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN4O6S/c1-15-13-17(3-4-18(15)29-11-12-34-14-20(29)31)26-22(32)24(7-9-28(10-8-24)16(2)30)27-23(33)35-21-6-5-19(25)36-21/h3-6,13H,7-12,14H2,1-2H3,(H,26,32)(H,27,33).
What are the key properties of (5-bromothiophen-2-yl) N-[1-acetyl-4-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]piperidin-4-yl]carbamate?
(5-bromothiophen-2-yl) N-[1-acetyl-4-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]piperidin-4-yl]carbamate has a molecular weight of 579.47 g/mol, XLogP of 3.29, 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-[1-acetyl-4-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 91387562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).