4-[(5-bromothiophen-2-yl)methyl]-N-(2-morpholin-4-yl-1-phenylethyl)piperazine-1-carboxamide

C22H29BrN4O2S — CID 112818030

IUPAC4-[(5-bromothiophen-2-yl)methyl]-N-(2-morpholin-4-yl-1-phenylethyl)piperazine-1-carboxamide
SMILESO=C(NC(CN1CCOCC1)c1ccccc1)N1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C22H29BrN4O2S/c23-21-7-6-19(30-21)16-25-8-10-27(11-9-25)22(28)24-20(18-4-2-1-3-5-18)17-26-12-14-29-15-13-26/h1-7,20H,8-17H2,(H,24,28)
InChIKeyMBOVGMHQJRBRMD-UHFFFAOYSA-N
MW493.47 g/mol
LogP3.41
Rot. Bonds6

About 4-[(5-bromothiophen-2-yl)methyl]-N-(2-morpholin-4-yl-1-phenylethyl)piperazine-1-carboxamide

4-[(5-bromothiophen-2-yl)methyl]-N-(2-morpholin-4-yl-1-phenylethyl)piperazine-1-carboxamide (PubChem CID 112818030) has the molecular formula C22H29BrN4O2S and a molecular weight of 493.47 g/mol. Its IUPAC name is 4-[(5-bromothiophen-2-yl)methyl]-N-(2-morpholin-4-yl-1-phenylethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(5-bromothiophen-2-yl)methyl]-N-(2-morpholin-4-yl-1-phenylethyl)piperazine-1-carboxamide
PubChem CID112818030
Molecular FormulaC22H29BrN4O2S
Molecular Weight493.47 g/mol
Exact Mass492.12
IUPAC Name4-[(5-bromothiophen-2-yl)methyl]-N-(2-morpholin-4-yl-1-phenylethyl)piperazine-1-carboxamide
SMILESO=C(NC(CN1CCOCC1)c1ccccc1)N1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C22H29BrN4O2S/c23-21-7-6-19(30-21)16-25-8-10-27(11-9-25)22(28)24-20(18-4-2-1-3-5-18)17-26-12-14-29-15-13-26/h1-7,20H,8-17H2,(H,24,28)
InChIKeyMBOVGMHQJRBRMD-UHFFFAOYSA-N
XLogP3.41
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.47
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(5-bromothiophen-2-yl)methyl]-3-(2-morpholin-4-yl-1-phenylethyl)urea
CID 112818589
[(1S)-2-morpholin-4-yl-1-phenylethyl]carbamic acid
CID 68931667
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-phenylbutan-1-one
CID 55359604
(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-phenylacetamide
CID 30643901
N-[(1R)-2-(4-methylpiperazin-1-yl)-1-phenylethyl]pyrrolidine-1-carboxamide
CID 95267786
4-(2-morpholin-4-ylethyl)-N-(1-phenylethyl)piperazine-1-carboxamide
CID 113105903
5-bromo-N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]thiophene-2-carboxamide
CID 27362650
N-[(2S)-1-(4-benzylpiperazin-1-yl)propan-2-yl]morpholine-4-carboxamide
CID 110284593
2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(methylcarbamoyl)-2-phenylacetamide
CID 55361627
2-hydroxy-N-(2-morpholin-4-yl-1-phenylethyl)benzamide
CID 86918289
4-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1-phenyl-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide
CID 78892196
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120703333

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromothiophen-2-yl)methyl]-N-(2-morpholin-4-yl-1-phenylethyl)piperazine-1-carboxamide?
The IUPAC name of 4-[(5-bromothiophen-2-yl)methyl]-N-(2-morpholin-4-yl-1-phenylethyl)piperazine-1-carboxamide (CID 112818030) is 4-[(5-bromothiophen-2-yl)methyl]-N-(2-morpholin-4-yl-1-phenylethyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[(5-bromothiophen-2-yl)methyl]-N-(2-morpholin-4-yl-1-phenylethyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[(5-bromothiophen-2-yl)methyl]-N-(2-morpholin-4-yl-1-phenylethyl)piperazine-1-carboxamide is O=C(NC(CN1CCOCC1)c1ccccc1)N1CCN(Cc2ccc(Br)s2)CC1.
What is the InChIKey of 4-[(5-bromothiophen-2-yl)methyl]-N-(2-morpholin-4-yl-1-phenylethyl)piperazine-1-carboxamide?
The InChIKey is MBOVGMHQJRBRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN4O2S/c23-21-7-6-19(30-21)16-25-8-10-27(11-9-25)22(28)24-20(18-4-2-1-3-5-18)17-26-12-14-29-15-13-26/h1-7,20H,8-17H2,(H,24,28).
What are the key properties of 4-[(5-bromothiophen-2-yl)methyl]-N-(2-morpholin-4-yl-1-phenylethyl)piperazine-1-carboxamide?
4-[(5-bromothiophen-2-yl)methyl]-N-(2-morpholin-4-yl-1-phenylethyl)piperazine-1-carboxamide has a molecular weight of 493.47 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromothiophen-2-yl)methyl]-N-(2-morpholin-4-yl-1-phenylethyl)piperazine-1-carboxamide is sourced from PubChem (CID 112818030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).