(15S)-4-methyl-15-(oxan-4-ylamino)-8-[1-(2-phenoxyacetyl)piperidin-4-yl]-3-thia-8,11,17,22-tetrazatricyclo[15.2.2.12,5]docosa-2(22),4-diene-7,10,16-trione

C36H50N6O6S — CID 154813785

IUPAC(15S)-4-methyl-15-(oxan-4-ylamino)-8-[1-(2-phenoxyacetyl)piperidin-4-yl]-3-thia-8,11,17,22-tetrazatricyclo[15.2.2.12,5]docosa-2(22),4-diene-7,10,16-trione
SMILESCc1sc2nc1CC(=O)N(C1CCN(C(=O)COc3ccccc3)CC1)CC(=O)NCCC[C@H](NC1CCOCC1)C(=O)N1CCC2CC1
InChIInChI=1S/C36H50N6O6S/c1-25-31-22-33(44)42(28-11-18-40(19-12-28)34(45)24-48-29-6-3-2-4-7-29)23-32(43)37-15-5-8-30(38-27-13-20-47-21-14-27)36(46)41-16-9-26(10-17-41)35(39-31)49-25/h2-4,6-7,26-28,30,38H,5,8-24H2,1H3,(H,37,43)/t30-/m0/s1
InChIKeyKWMYBHJTKPXZRA-PMERELPUSA-N
MW694.90 g/mol
LogP2.65
Rot. Bonds6

About (15S)-4-methyl-15-(oxan-4-ylamino)-8-[1-(2-phenoxyacetyl)piperidin-4-yl]-3-thia-8,11,17,22-tetrazatricyclo[15.2.2.12,5]docosa-2(22),4-diene-7,10,16-trione

(15S)-4-methyl-15-(oxan-4-ylamino)-8-[1-(2-phenoxyacetyl)piperidin-4-yl]-3-thia-8,11,17,22-tetrazatricyclo[15.2.2.12,5]docosa-2(22),4-diene-7,10,16-trione (PubChem CID 154813785) has the molecular formula C36H50N6O6S and a molecular weight of 694.90 g/mol. Its IUPAC name is (15S)-4-methyl-15-(oxan-4-ylamino)-8-[1-(2-phenoxyacetyl)piperidin-4-yl]-3-thia-8,11,17,22-tetrazatricyclo[15.2.2.12,5]docosa-2(22),4-diene-7,10,16-trione.

Molecular Properties

Compound Name(15S)-4-methyl-15-(oxan-4-ylamino)-8-[1-(2-phenoxyacetyl)piperidin-4-yl]-3-thia-8,11,17,22-tetrazatricyclo[15.2.2.12,5]docosa-2(22),4-diene-7,10,16-trione
PubChem CID154813785
Molecular FormulaC36H50N6O6S
Molecular Weight694.90 g/mol
Exact Mass694.35
IUPAC Name(15S)-4-methyl-15-(oxan-4-ylamino)-8-[1-(2-phenoxyacetyl)piperidin-4-yl]-3-thia-8,11,17,22-tetrazatricyclo[15.2.2.12,5]docosa-2(22),4-diene-7,10,16-trione
SMILESCc1sc2nc1CC(=O)N(C1CCN(C(=O)COc3ccccc3)CC1)CC(=O)NCCC[C@H](NC1CCOCC1)C(=O)N1CCC2CC1
InChIInChI=1S/C36H50N6O6S/c1-25-31-22-33(44)42(28-11-18-40(19-12-28)34(45)24-48-29-6-3-2-4-7-29)23-32(43)37-15-5-8-30(38-27-13-20-47-21-14-27)36(46)41-16-9-26(10-17-41)35(39-31)49-25/h2-4,6-7,26-28,30,38H,5,8-24H2,1H3,(H,37,43)/t30-/m0/s1
InChIKeyKWMYBHJTKPXZRA-PMERELPUSA-N
XLogP2.65
TPSA133.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.90
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (15S)-4-methyl-15-(oxan-4-ylamino)-8-[1-(2-phenoxyacetyl)piperidin-4-yl]-3-thia-8,11,17,22-tetrazatricyclo[15.2.2.12,5]docosa-2(22),4-diene-7,10,16-trione with MolForge

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Related Compounds

(15S)-8-[1-(4-fluorobenzoyl)piperidin-4-yl]-15-[(3-methoxyphenyl)methylamino]-4-methyl-3-thia-8,11,17,22-tetrazatricyclo[15.2.2.12,5]docosa-2(22),4-diene-7,10,16-trione
CID 154813778
(11S,12R,17S,19S)-4-methyl-17-(oxan-4-ylamino)-11-(2-oxo-2-pyrrolidin-1-ylethyl)-3-thia-8,15,21,27-tetrazapentacyclo[19.2.2.12,5.18,12.015,19]heptacosa-2(27),4-diene-7,14,20-trione
CID 154813388
1-[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-phenoxypropan-1-one
CID 110289906
(3R)-1-(oxan-4-yl)-3-[4-(2-phenoxyacetyl)piperazin-1-yl]piperidin-2-one
CID 97342885
2-phenoxy-1-(4-pyrazol-1-ylpiperidin-1-yl)ethanone
CID 110871172
N-[4-[(9S,13R)-4-methyl-7,11,14-trioxo-13-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3-thia-8,12,15,20-tetrazatricyclo[13.2.2.12,5]icosa-2(20),4-dien-9-yl]butyl]-2-phenoxyacetamide
CID 154813764
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(3-ethylphenoxy)ethanone
CID 9218781
1-[4-(5-amino-1,2-oxazol-3-yl)piperidin-1-yl]-2-phenoxyethanone
CID 53146553
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(2-phenoxyacetyl)piperidine-4-carboxamide
CID 55630251
1-[4-(1-aminoethyl)piperidin-1-yl]-2-phenoxyethanone;hydrochloride
CID 119517204
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 40804818
1-[4-(4-acetyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-(4-fluorophenoxy)ethanone;ethane
CID 142982952

Frequently Asked Questions

What is the IUPAC name of (15S)-4-methyl-15-(oxan-4-ylamino)-8-[1-(2-phenoxyacetyl)piperidin-4-yl]-3-thia-8,11,17,22-tetrazatricyclo[15.2.2.12,5]docosa-2(22),4-diene-7,10,16-trione?
The IUPAC name of (15S)-4-methyl-15-(oxan-4-ylamino)-8-[1-(2-phenoxyacetyl)piperidin-4-yl]-3-thia-8,11,17,22-tetrazatricyclo[15.2.2.12,5]docosa-2(22),4-diene-7,10,16-trione (CID 154813785) is (15S)-4-methyl-15-(oxan-4-ylamino)-8-[1-(2-phenoxyacetyl)piperidin-4-yl]-3-thia-8,11,17,22-tetrazatricyclo[15.2.2.12,5]docosa-2(22),4-diene-7,10,16-trione.
What is the SMILES notation for (15S)-4-methyl-15-(oxan-4-ylamino)-8-[1-(2-phenoxyacetyl)piperidin-4-yl]-3-thia-8,11,17,22-tetrazatricyclo[15.2.2.12,5]docosa-2(22),4-diene-7,10,16-trione?
The canonical SMILES for (15S)-4-methyl-15-(oxan-4-ylamino)-8-[1-(2-phenoxyacetyl)piperidin-4-yl]-3-thia-8,11,17,22-tetrazatricyclo[15.2.2.12,5]docosa-2(22),4-diene-7,10,16-trione is Cc1sc2nc1CC(=O)N(C1CCN(C(=O)COc3ccccc3)CC1)CC(=O)NCCC[C@H](NC1CCOCC1)C(=O)N1CCC2CC1.
What is the InChIKey of (15S)-4-methyl-15-(oxan-4-ylamino)-8-[1-(2-phenoxyacetyl)piperidin-4-yl]-3-thia-8,11,17,22-tetrazatricyclo[15.2.2.12,5]docosa-2(22),4-diene-7,10,16-trione?
The InChIKey is KWMYBHJTKPXZRA-PMERELPUSA-N. The full InChI is InChI=1S/C36H50N6O6S/c1-25-31-22-33(44)42(28-11-18-40(19-12-28)34(45)24-48-29-6-3-2-4-7-29)23-32(43)37-15-5-8-30(38-27-13-20-47-21-14-27)36(46)41-16-9-26(10-17-41)35(39-31)49-25/h2-4,6-7,26-28,30,38H,5,8-24H2,1H3,(H,37,43)/t30-/m0/s1.
What are the key properties of (15S)-4-methyl-15-(oxan-4-ylamino)-8-[1-(2-phenoxyacetyl)piperidin-4-yl]-3-thia-8,11,17,22-tetrazatricyclo[15.2.2.12,5]docosa-2(22),4-diene-7,10,16-trione?
(15S)-4-methyl-15-(oxan-4-ylamino)-8-[1-(2-phenoxyacetyl)piperidin-4-yl]-3-thia-8,11,17,22-tetrazatricyclo[15.2.2.12,5]docosa-2(22),4-diene-7,10,16-trione has a molecular weight of 694.90 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-4-methyl-15-(oxan-4-ylamino)-8-[1-(2-phenoxyacetyl)piperidin-4-yl]-3-thia-8,11,17,22-tetrazatricyclo[15.2.2.12,5]docosa-2(22),4-diene-7,10,16-trione is sourced from PubChem (CID 154813785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).