(2S,6R)-4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-10-[(2-phenyl-1,3-oxazol-4-yl)methyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one

C32H35N5O4S — CID 157018210

IUPAC(2S,6R)-4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-10-[(2-phenyl-1,3-oxazol-4-yl)methyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one
SMILESCc1nc(C)c(C(=O)N2C[C@@H]3NC(=O)CN(Cc4coc(-c5ccccc5)n4)CCCCOc4cccc(c4)[C@H]3C2)s1
InChIInChI=1S/C32H35N5O4S/c1-21-30(42-22(2)33-21)32(39)37-17-27-24-11-8-12-26(15-24)40-14-7-6-13-36(19-29(38)35-28(27)18-37)16-25-20-41-31(34-25)23-9-4-3-5-10-23/h3-5,8-12,15,20,27-28H,6-7,13-14,16-19H2,1-2H3,(H,35,38)/t27-,28+/m1/s1
InChIKeyVOVMZVNZLFBTNY-IZLXSDGUSA-N
MW585.73 g/mol
LogP4.81
Rot. Bonds4

About (2S,6R)-4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-10-[(2-phenyl-1,3-oxazol-4-yl)methyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one

(2S,6R)-4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-10-[(2-phenyl-1,3-oxazol-4-yl)methyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one (PubChem CID 157018210) has the molecular formula C32H35N5O4S and a molecular weight of 585.73 g/mol. Its IUPAC name is (2S,6R)-4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-10-[(2-phenyl-1,3-oxazol-4-yl)methyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one.

Molecular Properties

Compound Name(2S,6R)-4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-10-[(2-phenyl-1,3-oxazol-4-yl)methyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one
PubChem CID157018210
Molecular FormulaC32H35N5O4S
Molecular Weight585.73 g/mol
Exact Mass585.24
IUPAC Name(2S,6R)-4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-10-[(2-phenyl-1,3-oxazol-4-yl)methyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one
SMILESCc1nc(C)c(C(=O)N2C[C@@H]3NC(=O)CN(Cc4coc(-c5ccccc5)n4)CCCCOc4cccc(c4)[C@H]3C2)s1
InChIInChI=1S/C32H35N5O4S/c1-21-30(42-22(2)33-21)32(39)37-17-27-24-11-8-12-26(15-24)40-14-7-6-13-36(19-29(38)35-28(27)18-37)16-25-20-41-31(34-25)23-9-4-3-5-10-23/h3-5,8-12,15,20,27-28H,6-7,13-14,16-19H2,1-2H3,(H,35,38)/t27-,28+/m1/s1
InChIKeyVOVMZVNZLFBTNY-IZLXSDGUSA-N
XLogP4.81
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.73
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S,6R)-4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-10-[(2-phenyl-1,3-oxazol-4-yl)methyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one with MolForge

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Related Compounds

3-[[(2S,6R)-8-oxo-4-(3-phenylprop-2-enoyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-10-yl]methyl]benzonitrile
CID 171153491
(2S,6R)-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-10-(quinoxaline-2-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one;formic acid
CID 163341881
(2S,6R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-10-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one
CID 156583573
N-[2-[(2S,6R)-4-(2-cyclopentylacetyl)-8-oxo-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-10-yl]-2-oxoethyl]benzamide
CID 164695311
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 120747184
6-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-one
CID 154868739
(2S,6R,9S,15R)-9-benzyl-4-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-13-(2-methoxyethyl)-15-(2-methylpropyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone
CID 135107739
(3R)-N-[(2R)-butan-2-yl]-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidine-3-carboxamide
CID 95153578
(3R)-N-[(2S)-butan-2-yl]-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidine-3-carboxamide
CID 95153579
(2,4-dimethyl-1,3-thiazol-5-yl)-(4-phenylpiperidin-1-yl)methanone
CID 39581415
(3S,4R)-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine
CID 120761019
(3S,4R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrrolidine-3,4-diol
CID 79411338

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-10-[(2-phenyl-1,3-oxazol-4-yl)methyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one?
The IUPAC name of (2S,6R)-4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-10-[(2-phenyl-1,3-oxazol-4-yl)methyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one (CID 157018210) is (2S,6R)-4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-10-[(2-phenyl-1,3-oxazol-4-yl)methyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one.
What is the SMILES notation for (2S,6R)-4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-10-[(2-phenyl-1,3-oxazol-4-yl)methyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one?
The canonical SMILES for (2S,6R)-4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-10-[(2-phenyl-1,3-oxazol-4-yl)methyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one is Cc1nc(C)c(C(=O)N2C[C@@H]3NC(=O)CN(Cc4coc(-c5ccccc5)n4)CCCCOc4cccc(c4)[C@H]3C2)s1.
What is the InChIKey of (2S,6R)-4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-10-[(2-phenyl-1,3-oxazol-4-yl)methyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one?
The InChIKey is VOVMZVNZLFBTNY-IZLXSDGUSA-N. The full InChI is InChI=1S/C32H35N5O4S/c1-21-30(42-22(2)33-21)32(39)37-17-27-24-11-8-12-26(15-24)40-14-7-6-13-36(19-29(38)35-28(27)18-37)16-25-20-41-31(34-25)23-9-4-3-5-10-23/h3-5,8-12,15,20,27-28H,6-7,13-14,16-19H2,1-2H3,(H,35,38)/t27-,28+/m1/s1.
What are the key properties of (2S,6R)-4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-10-[(2-phenyl-1,3-oxazol-4-yl)methyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one?
(2S,6R)-4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-10-[(2-phenyl-1,3-oxazol-4-yl)methyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one has a molecular weight of 585.73 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-10-[(2-phenyl-1,3-oxazol-4-yl)methyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one is sourced from PubChem (CID 157018210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).