1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(1,3-thiazol-2-ylamino)butan-1-one

C21H24BrN5OS — CID 76625065

IUPAC1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(1,3-thiazol-2-ylamino)butan-1-one
SMILESCC(C)C(Nc1nccs1)C(=O)N1CCCC1c1ncc(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C21H24BrN5OS/c1-13(2)18(26-21-23-9-11-29-21)20(28)27-10-3-4-17(27)19-24-12-16(25-19)14-5-7-15(22)8-6-14/h5-9,11-13,17-18H,3-4,10H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyUGDDBNRODSZPKQ-UHFFFAOYSA-N
MW474.43 g/mol
LogP5.10
Rot. Bonds6

About 1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(1,3-thiazol-2-ylamino)butan-1-one

1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(1,3-thiazol-2-ylamino)butan-1-one (PubChem CID 76625065) has the molecular formula C21H24BrN5OS and a molecular weight of 474.43 g/mol. Its IUPAC name is 1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(1,3-thiazol-2-ylamino)butan-1-one.

Molecular Properties

Compound Name1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(1,3-thiazol-2-ylamino)butan-1-one
PubChem CID76625065
Molecular FormulaC21H24BrN5OS
Molecular Weight474.43 g/mol
Exact Mass473.09
IUPAC Name1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(1,3-thiazol-2-ylamino)butan-1-one
SMILESCC(C)C(Nc1nccs1)C(=O)N1CCCC1c1ncc(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C21H24BrN5OS/c1-13(2)18(26-21-23-9-11-29-21)20(28)27-10-3-4-17(27)19-24-12-16(25-19)14-5-7-15(22)8-6-14/h5-9,11-13,17-18H,3-4,10H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyUGDDBNRODSZPKQ-UHFFFAOYSA-N
XLogP5.10
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.43
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[(2S)-1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67496603
(2S)-3-methyl-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one
CID 58315985
2-fluoroethyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130401015
phenyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90137336
(2S)-1-[(2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(methylamino)butan-1-one
CID 121258344
(2S)-3-methyl-2-(pyrimidin-2-ylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 24898195
methyl N-[1-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130370614
methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59669121
trideuteriomethyl N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 169436989
methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;dihydrochloride
CID 73265470
[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 69077597
propan-2-yl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 59668935

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(1,3-thiazol-2-ylamino)butan-1-one?
The IUPAC name of 1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(1,3-thiazol-2-ylamino)butan-1-one (CID 76625065) is 1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(1,3-thiazol-2-ylamino)butan-1-one.
What is the SMILES notation for 1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(1,3-thiazol-2-ylamino)butan-1-one?
The canonical SMILES for 1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(1,3-thiazol-2-ylamino)butan-1-one is CC(C)C(Nc1nccs1)C(=O)N1CCCC1c1ncc(-c2ccc(Br)cc2)[nH]1.
What is the InChIKey of 1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(1,3-thiazol-2-ylamino)butan-1-one?
The InChIKey is UGDDBNRODSZPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN5OS/c1-13(2)18(26-21-23-9-11-29-21)20(28)27-10-3-4-17(27)19-24-12-16(25-19)14-5-7-15(22)8-6-14/h5-9,11-13,17-18H,3-4,10H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of 1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(1,3-thiazol-2-ylamino)butan-1-one?
1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(1,3-thiazol-2-ylamino)butan-1-one has a molecular weight of 474.43 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(1,3-thiazol-2-ylamino)butan-1-one is sourced from PubChem (CID 76625065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).