N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide

C19H25BrN2O3S — CID 60558311

IUPACN-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide
SMILESO=C(CSCC(=O)N1CCOCC1)NCC1(c2cccc(Br)c2)CCC1
InChIInChI=1S/C19H25BrN2O3S/c20-16-4-1-3-15(11-16)19(5-2-6-19)14-21-17(23)12-26-13-18(24)22-7-9-25-10-8-22/h1,3-4,11H,2,5-10,12-14H2,(H,21,23)
InChIKeyXMPAFHVJHQUZSC-UHFFFAOYSA-N
MW441.39 g/mol
LogP2.58
Rot. Bonds7

About N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide

N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide (PubChem CID 60558311) has the molecular formula C19H25BrN2O3S and a molecular weight of 441.39 g/mol. Its IUPAC name is N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide
PubChem CID60558311
Molecular FormulaC19H25BrN2O3S
Molecular Weight441.39 g/mol
Exact Mass440.08
IUPAC NameN-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide
SMILESO=C(CSCC(=O)N1CCOCC1)NCC1(c2cccc(Br)c2)CCC1
InChIInChI=1S/C19H25BrN2O3S/c20-16-4-1-3-15(11-16)19(5-2-6-19)14-21-17(23)12-26-13-18(24)22-7-9-25-10-8-22/h1,3-4,11H,2,5-10,12-14H2,(H,21,23)
InChIKeyXMPAFHVJHQUZSC-UHFFFAOYSA-N
XLogP2.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 55862736
N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-(cyclopropylmethylamino)acetamide
CID 119744818
N-[[1-(3-bromophenyl)cyclobutyl]methyl]-3-morpholin-4-ylsulfonylbenzamide
CID 60551800
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-phenylbutanamide
CID 60526265
N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 71883611
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3-(furan-2-yl)propanamide
CID 55890019
2-(4-aminophenyl)-N-[[1-(3-bromophenyl)cyclobutyl]methyl]acetamide;hydrochloride
CID 119744805
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]cyclobutanecarboxamide
CID 47060857
N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119744821
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119738802
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]octanamide
CID 60535695
N-[3-[[4-(3-bromophenyl)oxan-4-yl]methylamino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 55889121

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide?
The IUPAC name of N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide (CID 60558311) is N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide.
What is the SMILES notation for N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide?
The canonical SMILES for N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide is O=C(CSCC(=O)N1CCOCC1)NCC1(c2cccc(Br)c2)CCC1.
What is the InChIKey of N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide?
The InChIKey is XMPAFHVJHQUZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN2O3S/c20-16-4-1-3-15(11-16)19(5-2-6-19)14-21-17(23)12-26-13-18(24)22-7-9-25-10-8-22/h1,3-4,11H,2,5-10,12-14H2,(H,21,23).
What are the key properties of N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide?
N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide has a molecular weight of 441.39 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide is sourced from PubChem (CID 60558311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).