(5R)-2-amino-5-[[(1S,3R)-3-(1,3-benzothiazol-2-ylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(3-pyrrol-1-ylpropyl)imidazol-4-one;2-amino-5-[4-(3-chlorophenyl)thiophen-2-yl]-5-cyclopropyl-3-methylimidazol-4-one

C68H78Cl2N12O3S2 — CID 159209294

IUPAC(5R)-2-amino-5-[[(1S,3R)-3-(1,3-benzothiazol-2-ylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(3-pyrrol-1-ylpropyl)imidazol-4-one;2-amino-5-[4-(3-chlorophenyl)thiophen-2-yl]-5-cyclopropyl-3-methylimidazol-4-one
SMILESCN1C(=O)C(c2cc(-c3cccc(Cl)c3)cs2)(C2CC2)N=C1N.CN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](Nc3nc4ccccc4s3)C2)N=C1N.NC1=NC(c2cccc(-c3cccc(Cl)c3)c2)(C2CC2)C(=O)N1CCCn1cccc1
InChIInChI=1S/C26H37N5OS.C25H25ClN4O.C17H16ClN3OS/c1-31-23(32)26(30-24(31)27,15-14-18-8-3-2-4-9-18)17-19-10-7-11-20(16-19)28-25-29-21-12-5-6-13-22(21)33-25;26-22-9-4-7-19(17-22)18-6-3-8-21(16-18)25(20-10-11-20)23(31)30(24(27)28-25)15-5-14-29-12-1-2-13-29;1-21-15(22)17(12-5-6-12,20-16(21)19)14-8-11(9-23-14)10-3-2-4-13(18)7-10/h5-6,12-13,18-20H,2-4,7-11,14-17H2,1H3,(H2,27,30)(H,28,29);1-4,6-9,12-13,16-17,20H,5,10-11,14-15H2,(H2,27,28);2-4,7-9,12H,5-6H2,1H3,(H2,19,20)/t19-,20+,26+;;/m0../s1
InChIKeyKQHBMZIGBCJJOC-LLPFFNAISA-N
MW1246.49 g/mol
LogP13.66
Rot. Bonds17

About (5R)-2-amino-5-[[(1S,3R)-3-(1,3-benzothiazol-2-ylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(3-pyrrol-1-ylpropyl)imidazol-4-one;2-amino-5-[4-(3-chlorophenyl)thiophen-2-yl]-5-cyclopropyl-3-methylimidazol-4-one

(5R)-2-amino-5-[[(1S,3R)-3-(1,3-benzothiazol-2-ylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(3-pyrrol-1-ylpropyl)imidazol-4-one;2-amino-5-[4-(3-chlorophenyl)thiophen-2-yl]-5-cyclopropyl-3-methylimidazol-4-one (PubChem CID 159209294) has the molecular formula C68H78Cl2N12O3S2 and a molecular weight of 1246.49 g/mol. Its IUPAC name is (5R)-2-amino-5-[[(1S,3R)-3-(1,3-benzothiazol-2-ylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(3-pyrrol-1-ylpropyl)imidazol-4-one;2-amino-5-[4-(3-chlorophenyl)thiophen-2-yl]-5-cyclopropyl-3-methylimidazol-4-one.

Molecular Properties

Compound Name(5R)-2-amino-5-[[(1S,3R)-3-(1,3-benzothiazol-2-ylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(3-pyrrol-1-ylpropyl)imidazol-4-one;2-amino-5-[4-(3-chlorophenyl)thiophen-2-yl]-5-cyclopropyl-3-methylimidazol-4-one
PubChem CID159209294
Molecular FormulaC68H78Cl2N12O3S2
Molecular Weight1246.49 g/mol
Exact Mass1244.51
IUPAC Name(5R)-2-amino-5-[[(1S,3R)-3-(1,3-benzothiazol-2-ylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(3-pyrrol-1-ylpropyl)imidazol-4-one;2-amino-5-[4-(3-chlorophenyl)thiophen-2-yl]-5-cyclopropyl-3-methylimidazol-4-one
SMILESCN1C(=O)C(c2cc(-c3cccc(Cl)c3)cs2)(C2CC2)N=C1N.CN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](Nc3nc4ccccc4s3)C2)N=C1N.NC1=NC(c2cccc(-c3cccc(Cl)c3)c2)(C2CC2)C(=O)N1CCCn1cccc1
InChIInChI=1S/C26H37N5OS.C25H25ClN4O.C17H16ClN3OS/c1-31-23(32)26(30-24(31)27,15-14-18-8-3-2-4-9-18)17-19-10-7-11-20(16-19)28-25-29-21-12-5-6-13-22(21)33-25;26-22-9-4-7-19(17-22)18-6-3-8-21(16-18)25(20-10-11-20)23(31)30(24(27)28-25)15-5-14-29-12-1-2-13-29;1-21-15(22)17(12-5-6-12,20-16(21)19)14-8-11(9-23-14)10-3-2-4-13(18)7-10/h5-6,12-13,18-20H,2-4,7-11,14-17H2,1H3,(H2,27,30)(H,28,29);1-4,6-9,12-13,16-17,20H,5,10-11,14-15H2,(H2,27,28);2-4,7-9,12H,5-6H2,1H3,(H2,19,20)/t19-,20+,26+;;/m0../s1
InChIKeyKQHBMZIGBCJJOC-LLPFFNAISA-N
XLogP13.66
TPSA205.92 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001246.49
LogP ≤ 513.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze (5R)-2-amino-5-[[(1S,3R)-3-(1,3-benzothiazol-2-ylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(3-pyrrol-1-ylpropyl)imidazol-4-one;2-amino-5-[4-(3-chlorophenyl)thiophen-2-yl]-5-cyclopropyl-3-methylimidazol-4-one with MolForge

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Related Compounds

2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(1,3-thiazol-2-ylmethyl)imidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(thiophen-3-ylmethyl)imidazol-4-one;1-[(1R)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-cyclohexylurea;2-amino-5-cyclopropyl-5-[3-(5-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;2-amino-5-cyclopropyl-3-methyl-5-[3-(4-methylthiophen-2-yl)phenyl]imidazol-4-one;4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-cyclopentylpiperidine-1-carboxamide
CID 159159334
(6S)-2-amino-6-[4-(6-chloropyrimidin-4-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(4-pyridin-4-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[3-[(3S)-3-methylpyrrolidin-1-yl]phenyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[3-[(3S)-3-methylpyrrolidin-1-yl]phenyl]-5H-pyrimidin-4-one;2-amino-3-[[3-(4-methylthiophen-2-yl)phenyl]methyl]-5,5-diphenylimidazol-4-one
CID 161383632
(5R)-2-amino-5-[[(1S,3R)-3-(1,3-benzothiazol-2-ylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(3-imidazol-1-ylpropyl)imidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(3-pyrrol-1-ylpropyl)imidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-methyl-5-propan-2-ylimidazol-4-one;2-amino-5-[4-(3-chlorophenyl)thiophen-2-yl]-5-cyclopropyl-3-methylimidazol-4-one;1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-benzylurea
CID 161913187

Frequently Asked Questions

What is the IUPAC name of (5R)-2-amino-5-[[(1S,3R)-3-(1,3-benzothiazol-2-ylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(3-pyrrol-1-ylpropyl)imidazol-4-one;2-amino-5-[4-(3-chlorophenyl)thiophen-2-yl]-5-cyclopropyl-3-methylimidazol-4-one?
The IUPAC name of (5R)-2-amino-5-[[(1S,3R)-3-(1,3-benzothiazol-2-ylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(3-pyrrol-1-ylpropyl)imidazol-4-one;2-amino-5-[4-(3-chlorophenyl)thiophen-2-yl]-5-cyclopropyl-3-methylimidazol-4-one (CID 159209294) is (5R)-2-amino-5-[[(1S,3R)-3-(1,3-benzothiazol-2-ylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(3-pyrrol-1-ylpropyl)imidazol-4-one;2-amino-5-[4-(3-chlorophenyl)thiophen-2-yl]-5-cyclopropyl-3-methylimidazol-4-one.
What is the SMILES notation for (5R)-2-amino-5-[[(1S,3R)-3-(1,3-benzothiazol-2-ylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(3-pyrrol-1-ylpropyl)imidazol-4-one;2-amino-5-[4-(3-chlorophenyl)thiophen-2-yl]-5-cyclopropyl-3-methylimidazol-4-one?
The canonical SMILES for (5R)-2-amino-5-[[(1S,3R)-3-(1,3-benzothiazol-2-ylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(3-pyrrol-1-ylpropyl)imidazol-4-one;2-amino-5-[4-(3-chlorophenyl)thiophen-2-yl]-5-cyclopropyl-3-methylimidazol-4-one is CN1C(=O)C(c2cc(-c3cccc(Cl)c3)cs2)(C2CC2)N=C1N.CN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](Nc3nc4ccccc4s3)C2)N=C1N.NC1=NC(c2cccc(-c3cccc(Cl)c3)c2)(C2CC2)C(=O)N1CCCn1cccc1.
What is the InChIKey of (5R)-2-amino-5-[[(1S,3R)-3-(1,3-benzothiazol-2-ylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(3-pyrrol-1-ylpropyl)imidazol-4-one;2-amino-5-[4-(3-chlorophenyl)thiophen-2-yl]-5-cyclopropyl-3-methylimidazol-4-one?
The InChIKey is KQHBMZIGBCJJOC-LLPFFNAISA-N. The full InChI is InChI=1S/C26H37N5OS.C25H25ClN4O.C17H16ClN3OS/c1-31-23(32)26(30-24(31)27,15-14-18-8-3-2-4-9-18)17-19-10-7-11-20(16-19)28-25-29-21-12-5-6-13-22(21)33-25;26-22-9-4-7-19(17-22)18-6-3-8-21(16-18)25(20-10-11-20)23(31)30(24(27)28-25)15-5-14-29-12-1-2-13-29;1-21-15(22)17(12-5-6-12,20-16(21)19)14-8-11(9-23-14)10-3-2-4-13(18)7-10/h5-6,12-13,18-20H,2-4,7-11,14-17H2,1H3,(H2,27,30)(H,28,29);1-4,6-9,12-13,16-17,20H,5,10-11,14-15H2,(H2,27,28);2-4,7-9,12H,5-6H2,1H3,(H2,19,20)/t19-,20+,26+;;/m0../s1.
What are the key properties of (5R)-2-amino-5-[[(1S,3R)-3-(1,3-benzothiazol-2-ylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(3-pyrrol-1-ylpropyl)imidazol-4-one;2-amino-5-[4-(3-chlorophenyl)thiophen-2-yl]-5-cyclopropyl-3-methylimidazol-4-one?
(5R)-2-amino-5-[[(1S,3R)-3-(1,3-benzothiazol-2-ylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(3-pyrrol-1-ylpropyl)imidazol-4-one;2-amino-5-[4-(3-chlorophenyl)thiophen-2-yl]-5-cyclopropyl-3-methylimidazol-4-one has a molecular weight of 1246.49 g/mol, XLogP of 13.66, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-amino-5-[[(1S,3R)-3-(1,3-benzothiazol-2-ylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(3-pyrrol-1-ylpropyl)imidazol-4-one;2-amino-5-[4-(3-chlorophenyl)thiophen-2-yl]-5-cyclopropyl-3-methylimidazol-4-one is sourced from PubChem (CID 159209294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).